(4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C23H22F3N5O2 — CID 29427009

IUPAC(4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H22F3N5O2/c1-29(13-16-12-27-30(14-16)17-7-3-2-4-8-17)15-22(33)31-19-10-6-5-9-18(19)28-21(32)11-20(31)23(24,25)26/h2-10,12,14,20H,11,13,15H2,1H3,(H,28,32)/t20-/m0/s1
InChIKeyBRSPYNVOTBSHNC-FQEVSTJZSA-N
MW457.46 g/mol
LogP3.61
Rot. Bonds5

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

(4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 29427009) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID29427009
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name(4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H22F3N5O2/c1-29(13-16-12-27-30(14-16)17-7-3-2-4-8-17)15-22(33)31-19-10-6-5-9-18(19)28-21(32)11-20(31)23(24,25)26/h2-10,12,14,20H,11,13,15H2,1H3,(H,28,32)/t20-/m0/s1
InChIKeyBRSPYNVOTBSHNC-FQEVSTJZSA-N
XLogP3.61
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
1-(2,3-dihydroindol-1-yl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethanone
CID 26684955
N-methyl-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 87014713
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
(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
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349
[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate
CID 55499911
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
(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95197534
5-[2-(3-methylquinoxalin-2-yl)sulfanylacetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42888603
4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile
CID 55766307

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 29427009) is (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is BRSPYNVOTBSHNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-29(13-16-12-27-30(14-16)17-7-3-2-4-8-17)15-22(33)31-19-10-6-5-9-18(19)28-21(32)11-20(31)23(24,25)26/h2-10,12,14,20H,11,13,15H2,1H3,(H,28,32)/t20-/m0/s1.
What are the key properties of (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 457.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 29427009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).