N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C33H33F2N5O4 — CID 66710728

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

N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710728) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
• PubChem CID: 66710728
• Molecular Formula: C33H33F2N5O4
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.25
• IUPAC Name: N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)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@H]4CCN(Cc5ccc(C#N)c(F)c5)C[C@@H]4F)cn3)CC2)cc1
• InChI: InChI=1S/C33H33F2N5O4/c1-44-26-7-4-22(5-8-26)31(41)23-10-14-40(15-11-23)33(43)30-9-6-25(18-37-30)32(42)38-29-12-13-39(20-28(29)35)19-21-2-3-24(17-36)27(34)16-21/h2-9,16,18,23,28-29H,10-15,19-20H2,1H3,(H,38,42)/t28-,29-/m0/s1
• InChIKey: XSTWHJANPVSKRP-VMPREFPWSA-N
• XLogP: 4.18
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710728) is N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)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@H]4CCN(Cc5ccc(C#N)c(F)c5)C[C@@H]4F)cn3)CC2)cc1.

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

The InChIKey is XSTWHJANPVSKRP-VMPREFPWSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-44-26-7-4-22(5-8-26)31(41)23-10-14-40(15-11-23)33(43)30-9-6-25(18-37-30)32(42)38-29-12-13-39(20-28(29)35)19-21-2-3-24(17-36)27(34)16-21/h2-9,16,18,23,28-29H,10-15,19-20H2,1H3,(H,38,42)/t28-,29-/m0/s1.

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

N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-[(4-cyano-3-fluorophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).