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

C29H33ClF3N7O3 — CID 46196330

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

N-[6-[4-[(2-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46196330) has the molecular formula C29H33ClF3N7O3 and a molecular weight of 620.08 g/mol. Its IUPAC name is N-[6-[4-[(2-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46196330
• Molecular Formula: C29H33ClF3N7O3
• Molecular Weight: 620.08 g/mol
• Exact Mass: 619.23
• IUPAC Name: N-[6-[4-[(2-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)N1CCCN(c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C29H33ClF3N7O3/c1-18-6-4-11-40(17-18)28-37-25(29(31,32)33)24(43-28)26(41)35-20-9-10-22(34-16-20)38-12-5-13-39(15-14-38)27(42)36-23-19(2)7-3-8-21(23)30/h3,7-10,16,18H,4-6,11-15,17H2,1-2H3,(H,35,41)(H,36,42)
• InChIKey: DPAVROBCVKEGNQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-[(2-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46196330) is N-[6-[4-[(2-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

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

The canonical SMILES for N-[6-[4-[(2-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)N1CCCN(c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cn2)CC1.

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

The InChIKey is DPAVROBCVKEGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N7O3/c1-18-6-4-11-40(17-18)28-37-25(29(31,32)33)24(43-28)26(41)35-20-9-10-22(34-16-20)38-12-5-13-39(15-14-38)27(42)36-23-19(2)7-3-8-21(23)30/h3,7-10,16,18H,4-6,11-15,17H2,1-2H3,(H,35,41)(H,36,42).

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

N-[6-[4-[(2-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 620.08 g/mol, XLogP of 6.28, 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-chloro-6-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46196330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).