N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide

C26H27F3N4O3 — CID 22984177

About N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide

N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide (PubChem CID 22984177) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide
• PubChem CID: 22984177
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide
• SMILES: C[C@H](NC(=O)CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC2CC2)C1=O
• InChI: InChI=1S/C26H27F3N4O3/c1-16(30-21(34)13-14-26(27,28)29)24(35)32-23-25(36)33(15-17-11-12-17)20-10-6-5-9-19(20)22(31-23)18-7-3-2-4-8-18/h2-10,16-17,23H,11-15H2,1H3,(H,30,34)(H,32,35)/t16-,23?/m0/s1
• InChIKey: IKGJBQVDTBIBJZ-GZWBLTSWSA-N
• XLogP: 3.57
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide?

The IUPAC name of N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide (CID 22984177) is N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide.

What is the SMILES notation for N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide?

The canonical SMILES for N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide is C[C@H](NC(=O)CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC2CC2)C1=O.

What is the InChIKey of N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide?

The InChIKey is IKGJBQVDTBIBJZ-GZWBLTSWSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-16(30-21(34)13-14-26(27,28)29)24(35)32-23-25(36)33(15-17-11-12-17)20-10-6-5-9-19(20)22(31-23)18-7-3-2-4-8-18/h2-10,16-17,23H,11-15H2,1H3,(H,30,34)(H,32,35)/t16-,23?/m0/s1.

What are the key properties of N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide?

N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide has a molecular weight of 500.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 22984177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).