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

C27H26F3N5O2 — CID 118255641

IUPAC(1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(Cc2ncc[nH]2)CCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)20-5-7-21(8-6-20)35-13-12-34(16-26-31-10-11-32-26)15-19-14-18(4-9-24(19)35)22-2-1-3-23(33-22)25(37)17-36/h1-11,14,25,36-37H,12-13,15-17H2,(H,31,32)/t25-/m1/s1
InChIKeyMFDGNPAZLBCEPL-RUZDIDTESA-N
MW509.53 g/mol
LogP4.67
Rot. Bonds6

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

(1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 118255641) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is (1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID118255641
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name(1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(Cc2ncc[nH]2)CCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)20-5-7-21(8-6-20)35-13-12-34(16-26-31-10-11-32-26)15-19-14-18(4-9-24(19)35)22-2-1-3-23(33-22)25(37)17-36/h1-11,14,25,36-37H,12-13,15-17H2,(H,31,32)/t25-/m1/s1
InChIKeyMFDGNPAZLBCEPL-RUZDIDTESA-N
XLogP4.67
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-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

1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14660410
(3-(2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl)phenyl)methanol
CID 44406595
(4-ethylphenyl)-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
CID 46942827
(2,5-dimethylphenyl)-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
CID 46943051
(2,3-dimethylphenyl)-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
CID 46947975
(2,6-dimethylphenyl)-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
CID 49792659
(2-methylnaphthalen-1-yl)-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
CID 49795589
phenyl-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
CID 46942875
(4-fluorophenyl)-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
CID 46943500
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanol
CID 46948211
(3,5-dimethylphenyl)-(5-phenyl-1H-imidazol-2-yl)methanol
CID 49792710
(2,6-dimethylphenyl)-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methanol
CID 46943678

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (CID 118255641) is (1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(Cc2ncc[nH]2)CCN3c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is MFDGNPAZLBCEPL-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26F3N5O2/c28-27(29,30)20-5-7-21(8-6-20)35-13-12-34(16-26-31-10-11-32-26)15-19-14-18(4-9-24(19)35)22-2-1-3-23(33-22)25(37)17-36/h1-11,14,25,36-37H,12-13,15-17H2,(H,31,32)/t25-/m1/s1.
What are the key properties of (1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 509.53 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 118255641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).