N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C33H34FN5O4 — CID 66713813

About N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66713813) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
• PubChem CID: 66713813
• Molecular Formula: C33H34FN5O4
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.26
• IUPAC Name: N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
• SMILES: COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@]4(Cc5ccc(C#N)cc5)CCNC[C@H]4F)cn3)CC2)cc1
• InChI: InChI=1S/C33H34FN5O4/c1-43-27-9-6-24(7-10-27)30(40)25-12-16-39(17-13-25)32(42)28-11-8-26(20-37-28)31(41)38-33(14-15-36-21-29(33)34)18-22-2-4-23(19-35)5-3-22/h2-11,20,25,29,36H,12-18,21H2,1H3,(H,38,41)/t29-,33+/m1/s1
• InChIKey: GOOAFBNIYULSSW-CPBHLAHYSA-N
• XLogP: 3.74
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?

The IUPAC name of N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66713813) is N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@]4(Cc5ccc(C#N)cc5)CCNC[C@H]4F)cn3)CC2)cc1.

What is the InChIKey of N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?

The InChIKey is GOOAFBNIYULSSW-CPBHLAHYSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-43-27-9-6-24(7-10-27)30(40)25-12-16-39(17-13-25)32(42)28-11-8-26(20-37-28)31(41)38-33(14-15-36-21-29(33)34)18-22-2-4-23(19-35)5-3-22/h2-11,20,25,29,36H,12-18,21H2,1H3,(H,38,41)/t29-,33+/m1/s1.

What are the key properties of N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?

N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-4-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66713813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).