1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one

C23H29F3N4O — CID 178123488

IUPAC1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1
InChIInChI=1S/C23H29F3N4O/c24-23(25,26)11-22(31)29-13-18-7-3-4-8-21(18)30(14-19-12-27-16-28-19)20(15-29)10-9-17-5-1-2-6-17/h3-4,7-8,12,16-17,20H,1-2,5-6,9-11,13-15H2,(H,27,28)/t20-/m0/s1
InChIKeyUETZCAOWFKQVTG-FQEVSTJZSA-N
MW434.51 g/mol
LogP5.05
Rot. Bonds6

About 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one

1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 178123488) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one
PubChem CID178123488
Molecular FormulaC23H29F3N4O
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1
InChIInChI=1S/C23H29F3N4O/c24-23(25,26)11-22(31)29-13-18-7-3-4-8-21(18)30(14-19-12-27-16-28-19)20(15-29)10-9-17-5-1-2-6-17/h3-4,7-8,12,16-17,20H,1-2,5-6,9-11,13-15H2,(H,27,28)/t20-/m0/s1
InChIKeyUETZCAOWFKQVTG-FQEVSTJZSA-N
XLogP5.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Related Compounds

1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 178123490
[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 178123175
(2S)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123876
(2R)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123734
4-(4-chloro-3-fluorophenyl)sulfonyl-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123689
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749
2-[1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetaldehyde
CID 178123778
1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
CID 178123947
(2S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123652
(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123543
(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124079
1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 131723520

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one (CID 178123488) is 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCC2CCCC2)C1.
What is the InChIKey of 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is UETZCAOWFKQVTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29F3N4O/c24-23(25,26)11-22(31)29-13-18-7-3-4-8-21(18)30(14-19-12-27-16-28-19)20(15-29)10-9-17-5-1-2-6-17/h3-4,7-8,12,16-17,20H,1-2,5-6,9-11,13-15H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one?
1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 434.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 178123488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).