(2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C22H26F6N4O2S — CID 178123659

IUPAC(2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1NC=C(CN2c3ccc(C(F)(F)F)cc3CN(S(=O)(=O)C(F)(F)F)C[C@@H]2C23CCC(C2)C3)N1
InChIInChI=1S/C22H26F6N4O2S/c1-13-29-9-17(30-13)11-32-18-3-2-16(21(23,24)25)6-15(18)10-31(35(33,34)22(26,27)28)12-19(32)20-5-4-14(7-20)8-20/h2-3,6,9,13-14,19,29-30H,4-5,7-8,10-12H2,1H3/t13?,14?,19-,20?/m1/s1
InChIKeyKMNSWGKFGATKAQ-LDOBDJHISA-N
MW524.53 g/mol
LogP4.12
Rot. Bonds4

About (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123659) has the molecular formula C22H26F6N4O2S and a molecular weight of 524.53 g/mol. Its IUPAC name is (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123659
Molecular FormulaC22H26F6N4O2S
Molecular Weight524.53 g/mol
Exact Mass524.17
IUPAC Name(2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1NC=C(CN2c3ccc(C(F)(F)F)cc3CN(S(=O)(=O)C(F)(F)F)C[C@@H]2C23CCC(C2)C3)N1
InChIInChI=1S/C22H26F6N4O2S/c1-13-29-9-17(30-13)11-32-18-3-2-16(21(23,24)25)6-15(18)10-31(35(33,34)22(26,27)28)12-19(32)20-5-4-14(7-20)8-20/h2-3,6,9,13-14,19,29-30H,4-5,7-8,10-12H2,1H3/t13?,14?,19-,20?/m1/s1
InChIKeyKMNSWGKFGATKAQ-LDOBDJHISA-N
XLogP4.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123659) is (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is CC1NC=C(CN2c3ccc(C(F)(F)F)cc3CN(S(=O)(=O)C(F)(F)F)C[C@@H]2C23CCC(C2)C3)N1.
What is the InChIKey of (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is KMNSWGKFGATKAQ-LDOBDJHISA-N. The full InChI is InChI=1S/C22H26F6N4O2S/c1-13-29-9-17(30-13)11-32-18-3-2-16(21(23,24)25)6-15(18)10-31(35(33,34)22(26,27)28)12-19(32)20-5-4-14(7-20)8-20/h2-3,6,9,13-14,19,29-30H,4-5,7-8,10-12H2,1H3/t13?,14?,19-,20?/m1/s1.
What are the key properties of (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 524.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-bicyclo[2.1.1]hexanyl)-1-[(2-methyl-2,3-dihydro-1H-imidazol-4-yl)methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).