1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine

C99H91ClF12N18O8S — CID 157351677

IUPAC1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine
SMILESCOC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Cc2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1.Nc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2cccc(C(F)(F)F)c2)nc1.Nc1cnc(-c2cccc(C(F)(F)F)c2)nc1.Nc1cnc(Cl)nc1.O=C(Cc1cnc(-c2cccc(C(F)(F)F)c2)nc1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C36H35F3N4O4S.C24H21F3N4O3.C24H23F3N4O.C11H8F3N3.C4H4ClN3/c1-47-33(45)13-16-48-23-24-7-5-9-27(17-24)35(46)42-31-12-11-29(43-14-3-2-4-15-43)20-30(31)32(44)18-25-21-40-34(41-22-25)26-8-6-10-28(19-26)36(37,38)39;25-24(26,27)18-6-4-5-17(12-18)23-28-14-16(15-29-23)11-22(32)20-13-19(7-8-21(20)31(33)34)30-9-2-1-3-10-30;25-24(26,27)18-6-4-5-17(12-18)23-29-14-16(15-30-23)11-22(32)20-13-19(7-8-21(20)28)31-9-2-1-3-10-31;12-11(13,14)8-3-1-2-7(4-8)10-16-5-9(15)6-17-10;5-4-7-1-3(6)2-8-4/h5-12,17,19-22H,2-4,13-16,18,23H2,1H3,(H,42,46);4-8,12-15H,1-3,9-11H2;4-8,12-15H,1-3,9-11,28H2;1-6H,15H2;1-2H,6H2
InChIKeyBHPLUINAXFXIOD-UHFFFAOYSA-N
MW1956.43 g/mol
LogP21.73
Rot. Bonds24

About 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine

1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine (PubChem CID 157351677) has the molecular formula C99H91ClF12N18O8S and a molecular weight of 1956.43 g/mol. Its IUPAC name is 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine.

Molecular Properties

Compound Name1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine
PubChem CID157351677
Molecular FormulaC99H91ClF12N18O8S
Molecular Weight1956.43 g/mol
Exact Mass1954.65
IUPAC Name1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine
SMILESCOC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Cc2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1.Nc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2cccc(C(F)(F)F)c2)nc1.Nc1cnc(-c2cccc(C(F)(F)F)c2)nc1.Nc1cnc(Cl)nc1.O=C(Cc1cnc(-c2cccc(C(F)(F)F)c2)nc1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C36H35F3N4O4S.C24H21F3N4O3.C24H23F3N4O.C11H8F3N3.C4H4ClN3/c1-47-33(45)13-16-48-23-24-7-5-9-27(17-24)35(46)42-31-12-11-29(43-14-3-2-4-15-43)20-30(31)32(44)18-25-21-40-34(41-22-25)26-8-6-10-28(19-26)36(37,38)39;25-24(26,27)18-6-4-5-17(12-18)23-28-14-16(15-29-23)11-22(32)20-13-19(7-8-21(20)31(33)34)30-9-2-1-3-10-30;25-24(26,27)18-6-4-5-17(12-18)23-29-14-16(15-30-23)11-22(32)20-13-19(7-8-21(20)28)31-9-2-1-3-10-31;12-11(13,14)8-3-1-2-7(4-8)10-16-5-9(15)6-17-10;5-4-7-1-3(6)2-8-4/h5-12,17,19-22H,2-4,13-16,18,23H2,1H3,(H,42,46);4-8,12-15H,1-3,9-11H2;4-8,12-15H,1-3,9-11,28H2;1-6H,15H2;1-2H,6H2
InChIKeyBHPLUINAXFXIOD-UHFFFAOYSA-N
XLogP21.73
TPSA366.43 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001956.43
LogP ≤ 521.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine with MolForge

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Related Compounds

3-((3-((4-(Piperidin-1-yl)-2-((2-(3-(trifluoromethyl)phenyl)pyrimidin-5-yl)-carbamoyl)phenyl)carbamoyl)benzyl)thio)propanoic acid
CID 56595329
Methyl 3-(3-((4-(piperidin-1-yl)-2-((2-(3-(trifluoromethyl)phenyl)pyrimidin-5-yl)carbamoyl)phenyl)carbamoyl)-benzylthio)propanoate
CID 66586920
3-[[3-[[2-[[2-[3-(Fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 89946259
Methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 118133392
3-[[3-[[4-Piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 147171284
2-amino-5-piperidin-1-yl-N-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]benzamide;tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 157268034
Methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 157351679
6-(2-amino-5-piperidin-1-ylphenyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 157637931
2-amino-5-piperidin-1-yl-N-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]benzamide;tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 158557102
2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid
CID 158859879
1-(2-Amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine
CID 159764924
Methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate
CID 148805763

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The IUPAC name of 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine (CID 157351677) is 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine.
What is the SMILES notation for 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The canonical SMILES for 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine is COC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Cc2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1.Nc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2cccc(C(F)(F)F)c2)nc1.Nc1cnc(-c2cccc(C(F)(F)F)c2)nc1.Nc1cnc(Cl)nc1.O=C(Cc1cnc(-c2cccc(C(F)(F)F)c2)nc1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The InChIKey is BHPLUINAXFXIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O4S.C24H21F3N4O3.C24H23F3N4O.C11H8F3N3.C4H4ClN3/c1-47-33(45)13-16-48-23-24-7-5-9-27(17-24)35(46)42-31-12-11-29(43-14-3-2-4-15-43)20-30(31)32(44)18-25-21-40-34(41-22-25)26-8-6-10-28(19-26)36(37,38)39;25-24(26,27)18-6-4-5-17(12-18)23-28-14-16(15-29-23)11-22(32)20-13-19(7-8-21(20)31(33)34)30-9-2-1-3-10-30;25-24(26,27)18-6-4-5-17(12-18)23-29-14-16(15-30-23)11-22(32)20-13-19(7-8-21(20)28)31-9-2-1-3-10-31;12-11(13,14)8-3-1-2-7(4-8)10-16-5-9(15)6-17-10;5-4-7-1-3(6)2-8-4/h5-12,17,19-22H,2-4,13-16,18,23H2,1H3,(H,42,46);4-8,12-15H,1-3,9-11H2;4-8,12-15H,1-3,9-11,28H2;1-6H,15H2;1-2H,6H2.
What are the key properties of 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine?
1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine has a molecular weight of 1956.43 g/mol, XLogP of 21.73, 24 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-chloropyrimidin-5-amine;methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine is sourced from PubChem (CID 157351677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).