5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H22F3N3O3 — CID 138029782

IUPAC5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)CN2CC(O)CC2C2CC2)c2ccccc2N1
InChIInChI=1S/C19H22F3N3O3/c20-19(21,22)16-8-17(27)23-13-3-1-2-4-14(13)25(16)18(28)10-24-9-12(26)7-15(24)11-5-6-11/h1-4,11-12,15-16,26H,5-10H2,(H,23,27)
InChIKeyRJXSSHJBJXCOFG-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.14
Rot. Bonds3

About 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 138029782) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID138029782
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)CN2CC(O)CC2C2CC2)c2ccccc2N1
InChIInChI=1S/C19H22F3N3O3/c20-19(21,22)16-8-17(27)23-13-3-1-2-4-14(13)25(16)18(28)10-24-9-12(26)7-15(24)11-5-6-11/h1-4,11-12,15-16,26H,5-10H2,(H,23,27)
InChIKeyRJXSSHJBJXCOFG-UHFFFAOYSA-N
XLogP2.14
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30136480
5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43038810
(4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100626679
5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 119034365
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97017247
5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
CID 120776588
(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95197534
5-(4-fluorophenyl)-5-methyl-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]imidazolidine-2,4-dione
CID 46692423
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
5-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46690125

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 138029782) is 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CC(C(F)(F)F)N(C(=O)CN2CC(O)CC2C2CC2)c2ccccc2N1.
What is the InChIKey of 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is RJXSSHJBJXCOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c20-19(21,22)16-8-17(27)23-13-3-1-2-4-14(13)25(16)18(28)10-24-9-12(26)7-15(24)11-5-6-11/h1-4,11-12,15-16,26H,5-10H2,(H,23,27).
What are the key properties of 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 397.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 138029782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).