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

C25H21F4N5O — CID 118720432

IUPAC[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-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)nc1)CN[C@]3(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C25H21F4N5O/c26-18-3-1-2-14(8-18)9-24(17-5-6-17)22-16(12-32-24)11-31-23-21(19(13-35)33-34(22)23)15-4-7-20(30-10-15)25(27,28)29/h1-4,7-8,10-11,17,32,35H,5-6,9,12-13H2/t24-/m1/s1
InChIKeyAPUDSMUVGAUEOX-XMMPIXPASA-N
MW483.47 g/mol
LogP4.39
Rot. Bonds5

About [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol (PubChem CID 118720432) has the molecular formula C25H21F4N5O and a molecular weight of 483.47 g/mol. Its IUPAC name is [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
PubChem CID118720432
Molecular FormulaC25H21F4N5O
Molecular Weight483.47 g/mol
Exact Mass483.17
IUPAC Name[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-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)nc1)CN[C@]3(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C25H21F4N5O/c26-18-3-1-2-14(8-18)9-24(17-5-6-17)22-16(12-32-24)11-31-23-21(19(13-35)33-34(22)23)15-4-7-20(30-10-15)25(27,28)29/h1-4,7-8,10-11,17,32,35H,5-6,9,12-13H2/t24-/m1/s1
InChIKeyAPUDSMUVGAUEOX-XMMPIXPASA-N
XLogP4.39
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol (CID 118720432) is [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-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)nc1)CN[C@]3(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol?
The InChIKey is APUDSMUVGAUEOX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21F4N5O/c26-18-3-1-2-14(8-18)9-24(17-5-6-17)22-16(12-32-24)11-31-23-21(19(13-35)33-34(22)23)15-4-7-20(30-10-15)25(27,28)29/h1-4,7-8,10-11,17,32,35H,5-6,9,12-13H2/t24-/m1/s1.
What are the key properties of [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-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 483.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-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 118720432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).