N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide

C29H29ClF6N4O3 — CID 140684221

About N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide

N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 140684221) has the molecular formula C29H29ClF6N4O3 and a molecular weight of 631.02 g/mol. Its IUPAC name is N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 140684221
• Molecular Formula: C29H29ClF6N4O3
• Molecular Weight: 631.02 g/mol
• Exact Mass: 630.18
• IUPAC Name: N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: NC(=O)C(C1CCC(C(F)(F)F)CC1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O
• InChI: InChI=1S/C29H29ClF6N4O3/c30-20-8-4-7-19-22(16-5-2-1-3-6-16)38-25(27(43)39-23(19)20)40-26(42)18(13-14-28(31,32)33)21(24(37)41)15-9-11-17(12-10-15)29(34,35)36/h1-8,15,17-18,21,25H,9-14H2,(H2,37,41)(H,39,43)(H,40,42)/t15?,17?,18?,21?,25-/m1/s1
• InChIKey: TWOYRGKPVVYZKA-IISQPHIJSA-N
• XLogP: 6.00
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.02
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 140684221) is N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)C(C1CCC(C(F)(F)F)CC1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O.

What is the InChIKey of N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is TWOYRGKPVVYZKA-IISQPHIJSA-N. The full InChI is InChI=1S/C29H29ClF6N4O3/c30-20-8-4-7-19-22(16-5-2-1-3-6-16)38-25(27(43)39-23(19)20)40-26(42)18(13-14-28(31,32)33)21(24(37)41)15-9-11-17(12-10-15)29(34,35)36/h1-8,15,17-18,21,25H,9-14H2,(H2,37,41)(H,39,43)(H,40,42)/t15?,17?,18?,21?,25-/m1/s1.

What are the key properties of N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide?

N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 631.02 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 140684221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).