N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide

C27H30FN3O — CID 95795528

About N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide

N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide (PubChem CID 95795528) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide
• PubChem CID: 95795528
• Molecular Formula: C27H30FN3O
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.24
• IUPAC Name: N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1
• InChI: InChI=1S/C27H30FN3O/c28-24-13-5-4-11-22(24)19-31-18-8-12-23(20-31)27(25-14-6-7-17-29-25)30-26(32)16-15-21-9-2-1-3-10-21/h1-7,9-11,13-14,17,23,27H,8,12,15-16,18-20H2,(H,30,32)/t23-,27-/m0/s1
• InChIKey: WIKNMOMOZXXNER-HOFKKMOUSA-N
• XLogP: 4.92
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide?

The IUPAC name of N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide (CID 95795528) is N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide.

What is the SMILES notation for N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide?

The canonical SMILES for N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1.

What is the InChIKey of N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide?

The InChIKey is WIKNMOMOZXXNER-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H30FN3O/c28-24-13-5-4-11-22(24)19-31-18-8-12-23(20-31)27(25-14-6-7-17-29-25)30-26(32)16-15-21-9-2-1-3-10-21/h1-7,9-11,13-14,17,23,27H,8,12,15-16,18-20H2,(H,30,32)/t23-,27-/m0/s1.

What are the key properties of N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide?

N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide has a molecular weight of 431.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide is sourced from PubChem (CID 95795528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).