(2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C22H24F6N4O2S — CID 178124142

IUPAC(2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)[C@H](C2CC3(CCC3)C2)C1)C(F)(F)F
InChIInChI=1S/C22H24F6N4O2S/c23-21(24,25)16-2-3-18-14(6-16)10-31(35(33,34)22(26,27)28)12-19(15-7-20(8-15)4-1-5-20)32(18)11-17-9-29-13-30-17/h2-3,6,9,13,15,19H,1,4-5,7-8,10-12H2,(H,29,30)/t19-/m0/s1
InChIKeyRPLJRWWSRWSCQX-IBGZPJMESA-N
MW522.52 g/mol
LogP5.05
Rot. Bonds4

About (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178124142) has the molecular formula C22H24F6N4O2S and a molecular weight of 522.52 g/mol. Its IUPAC name is (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178124142
Molecular FormulaC22H24F6N4O2S
Molecular Weight522.52 g/mol
Exact Mass522.15
IUPAC Name(2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)[C@H](C2CC3(CCC3)C2)C1)C(F)(F)F
InChIInChI=1S/C22H24F6N4O2S/c23-21(24,25)16-2-3-18-14(6-16)10-31(35(33,34)22(26,27)28)12-19(15-7-20(8-15)4-1-5-20)32(18)11-17-9-29-13-30-17/h2-3,6,9,13,15,19H,1,4-5,7-8,10-12H2,(H,29,30)/t19-/m0/s1
InChIKeyRPLJRWWSRWSCQX-IBGZPJMESA-N
XLogP5.05
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123837
(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
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124004
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen
CID 178123926
(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
(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)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124037
(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)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123520
(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123646
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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178124142) is (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)[C@H](C2CC3(CCC3)C2)C1)C(F)(F)F.
What is the InChIKey of (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is RPLJRWWSRWSCQX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24F6N4O2S/c23-21(24,25)16-2-3-18-14(6-16)10-31(35(33,34)22(26,27)28)12-19(15-7-20(8-15)4-1-5-20)32(18)11-17-9-29-13-30-17/h2-3,6,9,13,15,19H,1,4-5,7-8,10-12H2,(H,29,30)/t19-/m0/s1.
What are the key properties of (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 522.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178124142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).