1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide

C26H27F3N4O3 — CID 140522748

About 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide

1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide (PubChem CID 140522748) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide
• PubChem CID: 140522748
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide
• SMILES: CC(C(N)=O)C1(C(=O)NC2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCCC1
• InChI: InChI=1S/C26H27F3N4O3/c1-15(21(30)34)25(13-5-6-14-25)24(36)32-22-23(35)33(2)19-8-4-3-7-18(19)20(31-22)16-9-11-17(12-10-16)26(27,28)29/h3-4,7-12,15,22H,5-6,13-14H2,1-2H3,(H2,30,34)(H,32,36)
• InChIKey: AMDUCHGPAIJBOT-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide?

The IUPAC name of 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide (CID 140522748) is 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide is CC(C(N)=O)C1(C(=O)NC2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCCC1.

What is the InChIKey of 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide?

The InChIKey is AMDUCHGPAIJBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-15(21(30)34)25(13-5-6-14-25)24(36)32-22-23(35)33(2)19-8-4-3-7-18(19)20(31-22)16-9-11-17(12-10-16)26(27,28)29/h3-4,7-12,15,22H,5-6,13-14H2,1-2H3,(H2,30,34)(H,32,36).

What are the key properties of 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide?

1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 140522748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).