4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C92H86ClF9N16O10S — CID 157086119

IUPAC4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESNc1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(Oc3cccc(C(F)(F)F)c3)ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C33H31F3N4O4S.C22H19F3N4O3.C22H21F3N4O.C15H15ClN4O2/c34-33(35,36)24-8-5-9-26(17-24)44-30-19-29(37-21-38-30)27-18-25(40-13-2-1-3-14-40)10-11-28(27)39-32(43)23-7-4-6-22(16-23)20-45-15-12-31(41)42;23-22(24,25)15-5-4-6-17(11-15)32-21-13-19(26-14-27-21)18-12-16(7-8-20(18)29(30)31)28-9-2-1-3-10-28;23-22(24,25)15-5-4-6-17(11-15)30-21-13-20(27-14-28-21)18-12-16(7-8-19(18)26)29-9-2-1-3-10-29;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h4-11,16-19,21H,1-3,12-15,20H2,(H,39,43)(H,41,42);4-8,11-14H,1-3,9-10H2;4-8,11-14H,1-3,9-10,26H2;4-5,8-10H,1-3,6-7H2
InChIKeyAECKQUCOOZUJRT-UHFFFAOYSA-N
MW1814.30 g/mol
LogP22.98
Rot. Bonds23

About 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 157086119) has the molecular formula C92H86ClF9N16O10S and a molecular weight of 1814.30 g/mol. Its IUPAC name is 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID157086119
Molecular FormulaC92H86ClF9N16O10S
Molecular Weight1814.30 g/mol
Exact Mass1812.60
IUPAC Name4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESNc1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(Oc3cccc(C(F)(F)F)c3)ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C33H31F3N4O4S.C22H19F3N4O3.C22H21F3N4O.C15H15ClN4O2/c34-33(35,36)24-8-5-9-26(17-24)44-30-19-29(37-21-38-30)27-18-25(40-13-2-1-3-14-40)10-11-28(27)39-32(43)23-7-4-6-22(16-23)20-45-15-12-31(41)42;23-22(24,25)15-5-4-6-17(11-15)32-21-13-19(26-14-27-21)18-12-16(7-8-20(18)29(30)31)28-9-2-1-3-10-28;23-22(24,25)15-5-4-6-17(11-15)30-21-13-20(27-14-28-21)18-12-16(7-8-19(18)26)29-9-2-1-3-10-29;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h4-11,16-19,21H,1-3,12-15,20H2,(H,39,43)(H,41,42);4-8,11-14H,1-3,9-10H2;4-8,11-14H,1-3,9-10,26H2;4-5,8-10H,1-3,6-7H2
InChIKeyAECKQUCOOZUJRT-UHFFFAOYSA-N
XLogP22.98
TPSA322.47 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.30
LogP ≤ 522.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66586755
3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66588203
3-[[3-[[2-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66587966
methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 66586785
3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 147171284
tert-butyl 3-[[3-[[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 86705941
3-[[3-[[2-[4-(1-hydroxy-3-phenylpropyl)-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66588109
3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 154462794
3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid
CID 123184806
3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 58712843
3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 126560938
2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66588097

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 157086119) is 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is Nc1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(Oc3cccc(C(F)(F)F)c3)ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is AECKQUCOOZUJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O4S.C22H19F3N4O3.C22H21F3N4O.C15H15ClN4O2/c34-33(35,36)24-8-5-9-26(17-24)44-30-19-29(37-21-38-30)27-18-25(40-13-2-1-3-14-40)10-11-28(27)39-32(43)23-7-4-6-22(16-23)20-45-15-12-31(41)42;23-22(24,25)15-5-4-6-17(11-15)32-21-13-19(26-14-27-21)18-12-16(7-8-20(18)29(30)31)28-9-2-1-3-10-28;23-22(24,25)15-5-4-6-17(11-15)30-21-13-20(27-14-28-21)18-12-16(7-8-19(18)26)29-9-2-1-3-10-29;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h4-11,16-19,21H,1-3,12-15,20H2,(H,39,43)(H,41,42);4-8,11-14H,1-3,9-10H2;4-8,11-14H,1-3,9-10,26H2;4-5,8-10H,1-3,6-7H2.
What are the key properties of 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 1814.30 g/mol, XLogP of 22.98, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine;4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]aniline;3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 157086119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).