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

C95H94F9N15O9S2 — CID 158557102

IUPAC2-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
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1.Nc1ccc(N2CCCCC2)cc1C(=O)Nc1ncc(-c2cccc(C(F)(F)F)c2)cn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C38H40F3N5O4S.C34H32F3N5O4S.C23H22F3N5O/c1-37(2,3)50-33(47)15-18-51-24-25-9-7-11-27(19-25)34(48)44-32-14-13-30(46-16-5-4-6-17-46)21-31(32)35(49)45-36-42-22-28(23-43-36)26-10-8-12-29(20-26)38(39,40)41;35-34(36,37)26-9-5-7-23(17-26)25-19-38-33(39-20-25)41-32(46)28-18-27(42-13-2-1-3-14-42)10-11-29(28)40-31(45)24-8-4-6-22(16-24)21-47-15-12-30(43)44;24-23(25,26)17-6-4-5-15(11-17)16-13-28-22(29-14-16)30-21(32)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31/h7-14,19-23H,4-6,15-18,24H2,1-3H3,(H,44,48)(H,42,43,45,49);4-11,16-20H,1-3,12-15,21H2,(H,40,45)(H,43,44)(H,38,39,41,46);4-8,11-14H,1-3,9-10,27H2,(H,28,29,30,32)
InChIKeyHQKUJGPHCOIHPI-UHFFFAOYSA-N
MW1825.01 g/mol
LogP20.97
Rot. Bonds26

About 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

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 (PubChem CID 158557102) has the molecular formula C95H94F9N15O9S2 and a molecular weight of 1825.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158557102
Molecular FormulaC95H94F9N15O9S2
Molecular Weight1825.01 g/mol
Exact Mass1823.67
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1.Nc1ccc(N2CCCCC2)cc1C(=O)Nc1ncc(-c2cccc(C(F)(F)F)c2)cn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C38H40F3N5O4S.C34H32F3N5O4S.C23H22F3N5O/c1-37(2,3)50-33(47)15-18-51-24-25-9-7-11-27(19-25)34(48)44-32-14-13-30(46-16-5-4-6-17-46)21-31(32)35(49)45-36-42-22-28(23-43-36)26-10-8-12-29(20-26)38(39,40)41;35-34(36,37)26-9-5-7-23(17-26)25-19-38-33(39-20-25)41-32(46)28-18-27(42-13-2-1-3-14-42)10-11-29(28)40-31(45)24-8-4-6-22(16-24)21-47-15-12-30(43)44;24-23(25,26)17-6-4-5-15(11-17)16-13-28-22(29-14-16)30-21(32)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31/h7-14,19-23H,4-6,15-18,24H2,1-3H3,(H,44,48)(H,42,43,45,49);4-11,16-20H,1-3,12-15,21H2,(H,40,45)(H,43,44)(H,38,39,41,46);4-8,11-14H,1-3,9-10,27H2,(H,28,29,30,32)
InChIKeyHQKUJGPHCOIHPI-UHFFFAOYSA-N
XLogP20.97
TPSA322.18 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001825.01
LogP ≤ 520.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1.Nc1ccc(N2CCCCC2)cc1C(=O)Nc1ncc(-c2cccc(C(F)(F)F)c2)cn1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of 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?
The InChIKey is HQKUJGPHCOIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N5O4S.C34H32F3N5O4S.C23H22F3N5O/c1-37(2,3)50-33(47)15-18-51-24-25-9-7-11-27(19-25)34(48)44-32-14-13-30(46-16-5-4-6-17-46)21-31(32)35(49)45-36-42-22-28(23-43-36)26-10-8-12-29(20-26)38(39,40)41;35-34(36,37)26-9-5-7-23(17-26)25-19-38-33(39-20-25)41-32(46)28-18-27(42-13-2-1-3-14-42)10-11-29(28)40-31(45)24-8-4-6-22(16-24)21-47-15-12-30(43)44;24-23(25,26)17-6-4-5-15(11-17)16-13-28-22(29-14-16)30-21(32)19-12-18(7-8-20(19)27)31-9-2-1-3-10-31/h7-14,19-23H,4-6,15-18,24H2,1-3H3,(H,44,48)(H,42,43,45,49);4-11,16-20H,1-3,12-15,21H2,(H,40,45)(H,43,44)(H,38,39,41,46);4-8,11-14H,1-3,9-10,27H2,(H,28,29,30,32).
What are the key properties of 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?
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 has a molecular weight of 1825.01 g/mol, XLogP of 20.97, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158557102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).