N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

C33H34FN5O3 — CID 146676205

About N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 146676205) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
• PubChem CID: 146676205
• Molecular Formula: C33H34FN5O3
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.26
• IUPAC Name: N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
• SMILES: Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@H]4F)nc3)CC2)cc1
• InChI: InChI=1S/C33H34FN5O3/c1-22-2-8-25(9-3-22)31(40)26-12-16-39(17-13-26)33(42)27-10-11-30(36-19-27)32(41)37-29-14-15-38(21-28(29)34)20-24-6-4-23(18-35)5-7-24/h2-11,19,26,28-29H,12-17,20-21H2,1H3,(H,37,41)/t28-,29-/m1/s1
• InChIKey: WSHUFJLKIMPHGV-FQLXRVMXSA-N
• XLogP: 4.34
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?

The IUPAC name of N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 146676205) is N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@H]4F)nc3)CC2)cc1.

What is the InChIKey of N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?

The InChIKey is WSHUFJLKIMPHGV-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-22-2-8-25(9-3-22)31(40)26-12-16-39(17-13-26)33(42)27-10-11-30(36-19-27)32(41)37-29-14-15-38(21-28(29)34)20-24-6-4-23(18-35)5-7-24/h2-11,19,26,28-29H,12-17,20-21H2,1H3,(H,37,41)/t28-,29-/m1/s1.

What are the key properties of N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?

N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 146676205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).