(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C19H20ClF3N4O2S — CID 178124037

IUPAC(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)[C@@H](C23CC(C2)C3)C1)C(F)(F)F
InChIInChI=1S/C19H20ClF3N4O2S/c20-14-1-2-16-13(3-14)8-26(30(28,29)19(21,22)23)10-17(18-4-12(5-18)6-18)27(16)9-15-7-24-11-25-15/h1-3,7,11-12,17H,4-6,8-10H2,(H,24,25)/t12?,17-,18?/m1/s1
InChIKeyXHZHSQDSNKBIGK-AFSSOGTRSA-N
MW460.91 g/mol
LogP3.90
Rot. Bonds4

About (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178124037) has the molecular formula C19H20ClF3N4O2S and a molecular weight of 460.91 g/mol. Its IUPAC name is (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178124037
Molecular FormulaC19H20ClF3N4O2S
Molecular Weight460.91 g/mol
Exact Mass460.09
IUPAC Name(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)[C@@H](C23CC(C2)C3)C1)C(F)(F)F
InChIInChI=1S/C19H20ClF3N4O2S/c20-14-1-2-16-13(3-14)8-26(30(28,29)19(21,22)23)10-17(18-4-12(5-18)6-18)27(16)9-15-7-24-11-25-15/h1-3,7,11-12,17H,4-6,8-10H2,(H,24,25)/t12?,17-,18?/m1/s1
InChIKeyXHZHSQDSNKBIGK-AFSSOGTRSA-N
XLogP3.90
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Related Compounds

(2R)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123963
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123198
2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine
CID 178123147
(2S)-2-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123850
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124205
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(oxetan-3-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124087
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-pyrazol-1-yl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123196
7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123794
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol
CID 178124097
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124277
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123837
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178124037) is (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)[C@@H](C23CC(C2)C3)C1)C(F)(F)F.
What is the InChIKey of (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is XHZHSQDSNKBIGK-AFSSOGTRSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2S/c20-14-1-2-16-13(3-14)8-26(30(28,29)19(21,22)23)10-17(18-4-12(5-18)6-18)27(16)9-15-7-24-11-25-15/h1-3,7,11-12,17H,4-6,8-10H2,(H,24,25)/t12?,17-,18?/m1/s1.
What are the key properties of (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 460.91 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178124037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).