5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C60H62ClF4N11O4 — CID 159067280

About 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 159067280) has the molecular formula C60H62ClF4N11O4 and a molecular weight of 1112.67 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
• PubChem CID: 159067280
• Molecular Formula: C60H62ClF4N11O4
• Molecular Weight: 1112.67 g/mol
• Exact Mass: 1111.46
• IUPAC Name: 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
• SMILES: N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cn3)CC2)cc1.O=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1
• InChI: InChI=1S/C32H33F3N6O2.C28H29ClFN5O2/c33-32(34,35)27-8-5-25(6-9-27)22-40-15-17-41(18-16-40)31(43)26-7-10-29(37-20-26)30(42)38-28-11-13-39(14-12-28)21-24-3-1-23(19-36)2-4-24;29-22-4-8-25(9-5-22)34-13-15-35(16-14-34)28(37)21-3-10-26(31-17-21)27(36)32-24-11-12-33(19-24)18-20-1-6-23(30)7-2-20/h1-10,20,28H,11-18,21-22H2,(H,38,42);1-10,17,24H,11-16,18-19H2,(H,32,36)/t;24-/m.0/s1
• InChIKey: JZFGDFCSARBKJJ-CVECHAOQSA-N
• XLogP: 8.17
• TPSA: 161.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.67
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 159067280) is 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cn3)CC2)cc1.O=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1.

What is the InChIKey of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?

The InChIKey is JZFGDFCSARBKJJ-CVECHAOQSA-N. The full InChI is InChI=1S/C32H33F3N6O2.C28H29ClFN5O2/c33-32(34,35)27-8-5-25(6-9-27)22-40-15-17-41(18-16-40)31(43)26-7-10-29(37-20-26)30(42)38-28-11-13-39(14-12-28)21-24-3-1-23(19-36)2-4-24;29-22-4-8-25(9-5-22)34-13-15-35(16-14-34)28(37)21-3-10-26(31-17-21)27(36)32-24-11-12-33(19-24)18-20-1-6-23(30)7-2-20/h1-10,20,28H,11-18,21-22H2,(H,38,42);1-10,17,24H,11-16,18-19H2,(H,32,36)/t;24-/m.0/s1.

What are the key properties of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?

5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 1112.67 g/mol, XLogP of 8.17, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide;N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 159067280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).