N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C27H29ClF3N7O3 — CID 67390709

About N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 67390709) has the molecular formula C27H29ClF3N7O3 and a molecular weight of 592.02 g/mol. Its IUPAC name is N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 67390709
• Molecular Formula: C27H29ClF3N7O3
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.20
• IUPAC Name: N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
• InChI: InChI=1S/C27H29ClF3N7O3/c28-19-7-2-3-8-20(19)34-25(40)37-14-6-13-36(15-16-37)21-10-9-18(17-32-21)33-24(39)22-23(27(29,30)31)35-26(41-22)38-11-4-1-5-12-38/h2-3,7-10,17H,1,4-6,11-16H2,(H,33,39)(H,34,40)
• InChIKey: IBHUPSBTJQPBNN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 67390709) is N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is IBHUPSBTJQPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O3/c28-19-7-2-3-8-20(19)34-25(40)37-14-6-13-36(15-16-37)21-10-9-18(17-32-21)33-24(39)22-23(27(29,30)31)35-26(41-22)38-11-4-1-5-12-38/h2-3,7-10,17H,1,4-6,11-16H2,(H,33,39)(H,34,40).

What are the key properties of N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 592.02 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 67390709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).