(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C25H27F3N4O2S — CID 178123646

IUPAC(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](C2CCCC2)C1
InChIInChI=1S/C25H27F3N4O2S/c26-25(27,28)20-9-11-22(12-10-20)35(33,34)31-14-19-7-3-4-8-23(19)32(15-21-13-29-17-30-21)24(16-31)18-5-1-2-6-18/h3-4,7-13,17-18,24H,1-2,5-6,14-16H2,(H,29,30)/t24-/m1/s1
InChIKeyXBAOYSVAMJFPTB-XMMPIXPASA-N
MW504.58 g/mol
LogP5.20
Rot. Bonds5

About (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123646) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123646
Molecular FormulaC25H27F3N4O2S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](C2CCCC2)C1
InChIInChI=1S/C25H27F3N4O2S/c26-25(27,28)20-9-11-22(12-10-20)35(33,34)31-14-19-7-3-4-8-23(19)32(15-21-13-29-17-30-21)24(16-31)18-5-1-2-6-18/h3-4,7-13,17-18,24H,1-2,5-6,14-16H2,(H,29,30)/t24-/m1/s1
InChIKeyXBAOYSVAMJFPTB-XMMPIXPASA-N
XLogP5.20
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123646) is (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](C2CCCC2)C1.
What is the InChIKey of (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is XBAOYSVAMJFPTB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c26-25(27,28)20-9-11-22(12-10-20)35(33,34)31-14-19-7-3-4-8-23(19)32(15-21-13-29-17-30-21)24(16-31)18-5-1-2-6-18/h3-4,7-13,17-18,24H,1-2,5-6,14-16H2,(H,29,30)/t24-/m1/s1.
What are the key properties of (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 504.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).