N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C31H29F4N7O3 — CID 46212532

About N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212532) has the molecular formula C31H29F4N7O3 and a molecular weight of 623.61 g/mol. Its IUPAC name is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46212532
• Molecular Formula: C31H29F4N7O3
• Molecular Weight: 623.61 g/mol
• Exact Mass: 623.23
• IUPAC Name: N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(N2CC[C@H](c3ccccc3)C2)nc1C(F)(F)F
• InChI: InChI=1S/C31H29F4N7O3/c32-23-8-4-5-9-24(23)38-29(44)41-16-14-40(15-17-41)25-11-10-22(18-36-25)37-28(43)26-27(31(33,34)35)39-30(45-26)42-13-12-21(19-42)20-6-2-1-3-7-20/h1-11,18,21H,12-17,19H2,(H,37,43)(H,38,44)/t21-/m0/s1
• InChIKey: PYUNVUMJTYFAMF-NRFANRHFSA-N
• XLogP: 5.83
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212532) is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(N2CC[C@H](c3ccccc3)C2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is PYUNVUMJTYFAMF-NRFANRHFSA-N. The full InChI is InChI=1S/C31H29F4N7O3/c32-23-8-4-5-9-24(23)38-29(44)41-16-14-40(15-17-41)25-11-10-22(18-36-25)37-28(43)26-27(31(33,34)35)39-30(45-26)42-13-12-21(19-42)20-6-2-1-3-7-20/h1-11,18,21H,12-17,19H2,(H,37,43)(H,38,44)/t21-/m0/s1.

What are the key properties of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 623.61 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).