(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H24F3N3O2 — CID 100879349

IUPAC(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1C[C@H](C)CN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)C1
InChIInChI=1S/C19H24F3N3O2/c1-12-7-13(2)10-24(9-12)11-18(27)25-15-6-4-3-5-14(15)23-17(26)8-16(25)19(20,21)22/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,26)/t12-,13+,16-/m0/s1
InChIKeyNHRCOHLKANIMFG-ZENOOKHLSA-N
MW383.41 g/mol
LogP3.27
Rot. Bonds2

About (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 100879349) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID100879349
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1C[C@H](C)CN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)C1
InChIInChI=1S/C19H24F3N3O2/c1-12-7-13(2)10-24(9-12)11-18(27)25-15-6-4-3-5-14(15)23-17(26)8-16(25)19(20,21)22/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,26)/t12-,13+,16-/m0/s1
InChIKeyNHRCOHLKANIMFG-ZENOOKHLSA-N
XLogP3.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 119903928
(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
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-[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
5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 138029782
(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
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97017247
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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 100879349) is (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1C[C@H](C)CN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)C1.
What is the InChIKey of (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is NHRCOHLKANIMFG-ZENOOKHLSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-12-7-13(2)10-24(9-12)11-18(27)25-15-6-4-3-5-14(15)23-17(26)8-16(25)19(20,21)22/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,26)/t12-,13+,16-/m0/s1.
What are the key properties of (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 383.41 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 100879349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).