(1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol

C24H24F3N3O4S — CID 91664340

IUPAC(1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESCS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C24H24F3N3O4S/c1-35(33,34)29-11-12-30(19-8-6-18(7-9-19)24(25,26)27)22-10-5-16(13-17(22)14-29)20-3-2-4-21(28-20)23(32)15-31/h2-10,13,23,31-32H,11-12,14-15H2,1H3/t23-/m1/s1
InChIKeySHPLKCRMHIMWRZ-HSZRJFAPSA-N
MW507.53 g/mol
LogP3.71
Rot. Bonds5

About (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 91664340) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID91664340
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Name(1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESCS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C24H24F3N3O4S/c1-35(33,34)29-11-12-30(19-8-6-18(7-9-19)24(25,26)27)22-10-5-16(13-17(22)14-29)20-3-2-4-21(28-20)23(32)15-31/h2-10,13,23,31-32H,11-12,14-15H2,1H3/t23-/m1/s1
InChIKeySHPLKCRMHIMWRZ-HSZRJFAPSA-N
XLogP3.71
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol with MolForge

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Related Compounds

CID 118158981
CID 118158981
CID 118255624
CID 118255624
CID 118255642
CID 118255642
CID 118255649
CID 118255649
CID 118255664
CID 118255664
CID 118255669
CID 118255669
CID 118255675
CID 118255675
CID 3059721
CID 3059721
CID 91826256
CID 91826256
CID 118255614
CID 118255614
CID 118255626
CID 118255626
CID 118255627
CID 118255627

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (CID 91664340) is (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1.
What is the InChIKey of (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is SHPLKCRMHIMWRZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-35(33,34)29-11-12-30(19-8-6-18(7-9-19)24(25,26)27)22-10-5-16(13-17(22)14-29)20-3-2-4-21(28-20)23(32)15-31/h2-10,13,23,31-32H,11-12,14-15H2,1H3/t23-/m1/s1.
What are the key properties of (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 507.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 91664340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).