(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H21F3N2O2S — CID 97017247

IUPAC(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1C[C@H](C(F)(F)F)N(C(=O)CSC2CCCCC2)c2ccccc2N1
InChIInChI=1S/C18H21F3N2O2S/c19-18(20,21)15-10-16(24)22-13-8-4-5-9-14(13)23(15)17(25)11-26-12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,22,24)/t15-/m1/s1
InChIKeyNSUQHBZDAJGPGI-OAHLLOKOSA-N
MW386.44 g/mol
LogP4.36
Rot. Bonds3

About (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 97017247) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID97017247
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC Name(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1C[C@H](C(F)(F)F)N(C(=O)CSC2CCCCC2)c2ccccc2N1
InChIInChI=1S/C18H21F3N2O2S/c19-18(20,21)15-10-16(24)22-13-8-4-5-9-14(13)23(15)17(25)11-26-12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,22,24)/t15-/m1/s1
InChIKeyNSUQHBZDAJGPGI-OAHLLOKOSA-N
XLogP4.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 47093503
5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24602480
5-[2-(3-methylquinoxalin-2-yl)sulfanylacetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42888603
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349
1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 119903928
ethyl (5S)-4-oxo-2-[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]sulfanyl-1,3-thiazole-5-carboxylate
CID 98398409
5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42885049
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
5-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42888584
(4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25336073
methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate
CID 51967556
5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 138029782

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 97017247) is (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1C[C@H](C(F)(F)F)N(C(=O)CSC2CCCCC2)c2ccccc2N1.
What is the InChIKey of (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is NSUQHBZDAJGPGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c19-18(20,21)15-10-16(24)22-13-8-4-5-9-14(13)23(15)17(25)11-26-12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,22,24)/t15-/m1/s1.
What are the key properties of (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 386.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 97017247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).