(3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one

C21H17F3N4O3S — CID 134361687

IUPAC(3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCS(=O)(=O)C1(F)C=C(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)C(F)=C(F)N1
InChIInChI=1S/C21H17F3N4O3S/c1-32(30,31)21(24)11-15(16(22)18(23)28-21)25-19-20(29)26-14-10-6-5-9-13(14)17(27-19)12-7-3-2-4-8-12/h2-11,19,25,28H,1H3,(H,26,29)/t19-,21?/m0/s1
InChIKeyNVRSDMBAHAQWSX-ZQRQZVKFSA-N
MW462.45 g/mol
LogP2.65
Rot. Bonds4

About (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134361687) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134361687
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name(3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCS(=O)(=O)C1(F)C=C(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)C(F)=C(F)N1
InChIInChI=1S/C21H17F3N4O3S/c1-32(30,31)21(24)11-15(16(22)18(23)28-21)25-19-20(29)26-14-10-6-5-9-13(14)17(27-19)12-7-3-2-4-8-12/h2-11,19,25,28H,1H3,(H,26,29)/t19-,21?/m0/s1
InChIKeyNVRSDMBAHAQWSX-ZQRQZVKFSA-N
XLogP2.65
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134361687) is (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one is CS(=O)(=O)C1(F)C=C(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)C(F)=C(F)N1.
What is the InChIKey of (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is NVRSDMBAHAQWSX-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-32(30,31)21(24)11-15(16(22)18(23)28-21)25-19-20(29)26-14-10-6-5-9-13(14)17(27-19)12-7-3-2-4-8-12/h2-11,19,25,28H,1H3,(H,26,29)/t19-,21?/m0/s1.
What are the key properties of (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 462.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-phenyl-3-[(2,5,6-trifluoro-2-methylsulfonyl-1H-pyridin-4-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134361687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).