[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol

C26H22F4N4O — CID 118720431

IUPAC[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
SMILESOCc1nn2c3c(cnc2c1-c1ccc(C(F)(F)F)cc1)CN[C@]3(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C26H22F4N4O/c27-20-3-1-2-15(10-20)11-25(18-8-9-18)23-17(13-32-25)12-31-24-22(21(14-35)33-34(23)24)16-4-6-19(7-5-16)26(28,29)30/h1-7,10,12,18,32,35H,8-9,11,13-14H2/t25-/m1/s1
InChIKeyGLSPPSAFNUHLJA-RUZDIDTESA-N
MW482.48 g/mol
LogP5.00
Rot. Bonds5

About [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol

[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol (PubChem CID 118720431) has the molecular formula C26H22F4N4O and a molecular weight of 482.48 g/mol. Its IUPAC name is [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol.

Molecular Properties

Compound Name[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
PubChem CID118720431
Molecular FormulaC26H22F4N4O
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Name[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
SMILESOCc1nn2c3c(cnc2c1-c1ccc(C(F)(F)F)cc1)CN[C@]3(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C26H22F4N4O/c27-20-3-1-2-15(10-20)11-25(18-8-9-18)23-17(13-32-25)12-31-24-22(21(14-35)33-34(23)24)16-4-6-19(7-5-16)26(28,29)30/h1-7,10,12,18,32,35H,8-9,11,13-14H2/t25-/m1/s1
InChIKeyGLSPPSAFNUHLJA-RUZDIDTESA-N
XLogP5.00
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol?
The IUPAC name of [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol (CID 118720431) is [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol.
What is the SMILES notation for [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol?
The canonical SMILES for [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol is OCc1nn2c3c(cnc2c1-c1ccc(C(F)(F)F)cc1)CN[C@]3(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol?
The InChIKey is GLSPPSAFNUHLJA-RUZDIDTESA-N. The full InChI is InChI=1S/C26H22F4N4O/c27-20-3-1-2-15(10-20)11-25(18-8-9-18)23-17(13-32-25)12-31-24-22(21(14-35)33-34(23)24)16-4-6-19(7-5-16)26(28,29)30/h1-7,10,12,18,32,35H,8-9,11,13-14H2/t25-/m1/s1.
What are the key properties of [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol?
[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol has a molecular weight of 482.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol is sourced from PubChem (CID 118720431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).