N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide

C31H34FN3O3 — CID 177196387

About N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide

N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide (PubChem CID 177196387) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
• PubChem CID: 177196387
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cncc(O[C@H]2CCOC2)c1)c1ccc(C(=C2CCN(C)CC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H34FN3O3/c1-21(34-31(36)26-17-29(19-33-18-26)38-28-13-16-37-20-28)22-3-5-23(6-4-22)30(24-7-9-27(32)10-8-24)25-11-14-35(2)15-12-25/h3-10,17-19,21,28H,11-16,20H2,1-2H3,(H,34,36)/t21-,28+/m1/s1
• InChIKey: UAIIEHVXSFEKEJ-PIKZIKFNSA-N
• XLogP: 5.41
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide (CID 177196387) is N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide is C[C@@H](NC(=O)c1cncc(O[C@H]2CCOC2)c1)c1ccc(C(=C2CCN(C)CC2)c2ccc(F)cc2)cc1.

What is the InChIKey of N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide?

The InChIKey is UAIIEHVXSFEKEJ-PIKZIKFNSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-21(34-31(36)26-17-29(19-33-18-26)38-28-13-16-37-20-28)22-3-5-23(6-4-22)30(24-7-9-27(32)10-8-24)25-11-14-35(2)15-12-25/h3-10,17-19,21,28H,11-16,20H2,1-2H3,(H,34,36)/t21-,28+/m1/s1.

What are the key properties of N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide?

N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide has a molecular weight of 515.63 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 177196387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).