tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline

C99H100ClF9N16O10S — CID 158670025

IUPACtert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(OCc3cccc(C(F)(F)F)c3)ncn2)c1.Nc1ccc(N2CCCCC2)cc1-c1cc(OCc2cccc(C(F)(F)F)c2)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(OCc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C38H41F3N4O4S.C23H21F3N4O3.C23H23F3N4O.C15H15ClN4O2/c1-37(2,3)49-35(46)15-18-50-24-27-10-7-11-28(19-27)36(47)44-32-14-13-30(45-16-5-4-6-17-45)21-31(32)33-22-34(43-25-42-33)48-23-26-9-8-12-29(20-26)38(39,40)41;24-23(25,26)17-6-4-5-16(11-17)14-33-22-13-20(27-15-28-22)19-12-18(7-8-21(19)30(31)32)29-9-2-1-3-10-29;24-23(25,26)17-6-4-5-16(11-17)14-31-22-13-21(28-15-29-22)19-12-18(7-8-20(19)27)30-9-2-1-3-10-30;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/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,44,47);4-8,11-13,15H,1-3,9-10,14H2;4-8,11-13,15H,1-3,9-10,14,27H2;4-5,8-10H,1-3,6-7H2
InChIKeyIDVISHNDIGFOTO-UHFFFAOYSA-N
MW1912.49 g/mol
LogP23.60
Rot. Bonds26

About tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline

tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline (PubChem CID 158670025) has the molecular formula C99H100ClF9N16O10S and a molecular weight of 1912.49 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline
PubChem CID158670025
Molecular FormulaC99H100ClF9N16O10S
Molecular Weight1912.49 g/mol
Exact Mass1910.71
IUPAC Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(OCc3cccc(C(F)(F)F)c3)ncn2)c1.Nc1ccc(N2CCCCC2)cc1-c1cc(OCc2cccc(C(F)(F)F)c2)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(OCc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C38H41F3N4O4S.C23H21F3N4O3.C23H23F3N4O.C15H15ClN4O2/c1-37(2,3)49-35(46)15-18-50-24-27-10-7-11-28(19-27)36(47)44-32-14-13-30(45-16-5-4-6-17-45)21-31(32)33-22-34(43-25-42-33)48-23-26-9-8-12-29(20-26)38(39,40)41;24-23(25,26)17-6-4-5-16(11-17)14-33-22-13-20(27-15-28-22)19-12-18(7-8-21(19)30(31)32)29-9-2-1-3-10-29;24-23(25,26)17-6-4-5-16(11-17)14-31-22-13-21(28-15-29-22)19-12-18(7-8-20(19)27)30-9-2-1-3-10-30;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/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,44,47);4-8,11-13,15H,1-3,9-10,14H2;4-8,11-13,15H,1-3,9-10,14,27H2;4-5,8-10H,1-3,6-7H2
InChIKeyIDVISHNDIGFOTO-UHFFFAOYSA-N
XLogP23.60
TPSA311.47 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.49
LogP ≤ 523.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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 tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline?
The IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline (CID 158670025) is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline.
What is the SMILES notation for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline?
The canonical SMILES for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(OCc3cccc(C(F)(F)F)c3)ncn2)c1.Nc1ccc(N2CCCCC2)cc1-c1cc(OCc2cccc(C(F)(F)F)c2)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(OCc2cccc(C(F)(F)F)c2)ncn1.
What is the InChIKey of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline?
The InChIKey is IDVISHNDIGFOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O4S.C23H21F3N4O3.C23H23F3N4O.C15H15ClN4O2/c1-37(2,3)49-35(46)15-18-50-24-27-10-7-11-28(19-27)36(47)44-32-14-13-30(45-16-5-4-6-17-45)21-31(32)33-22-34(43-25-42-33)48-23-26-9-8-12-29(20-26)38(39,40)41;24-23(25,26)17-6-4-5-16(11-17)14-33-22-13-20(27-15-28-22)19-12-18(7-8-21(19)30(31)32)29-9-2-1-3-10-29;24-23(25,26)17-6-4-5-16(11-17)14-31-22-13-21(28-15-29-22)19-12-18(7-8-20(19)27)30-9-2-1-3-10-30;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/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,44,47);4-8,11-13,15H,1-3,9-10,14H2;4-8,11-13,15H,1-3,9-10,14,27H2;4-5,8-10H,1-3,6-7H2.
What are the key properties of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline?
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline has a molecular weight of 1912.49 g/mol, XLogP of 23.60, 26 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;4-(2-nitro-5-piperidin-1-ylphenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine;4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]aniline is sourced from PubChem (CID 158670025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).