(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol

C15H18F3N5O — CID 167319597

IUPAC(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
SMILESC[C@H]1Cn2c(nnc2C2(C)CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H18F3N5O/c1-8-7-22-10(20-21-11(22)13(2)4-5-13)9-6-19-12(23(8)9)14(3,24)15(16,17)18/h6,8,24H,4-5,7H2,1-3H3/t8-,14+/m0/s1
InChIKeyHAPZBIVFLVYXHC-RMLUDKJBSA-N
MW341.34 g/mol
LogP2.54
Rot. Bonds2

About (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol

(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol (PubChem CID 167319597) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
PubChem CID167319597
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
SMILESC[C@H]1Cn2c(nnc2C2(C)CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H18F3N5O/c1-8-7-22-10(20-21-11(22)13(2)4-5-13)9-6-19-12(23(8)9)14(3,24)15(16,17)18/h6,8,24H,4-5,7H2,1-3H3/t8-,14+/m0/s1
InChIKeyHAPZBIVFLVYXHC-RMLUDKJBSA-N
XLogP2.54
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol (CID 167319597) is (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol is C[C@H]1Cn2c(nnc2C2(C)CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The InChIKey is HAPZBIVFLVYXHC-RMLUDKJBSA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-8-7-22-10(20-21-11(22)13(2)4-5-13)9-6-19-12(23(8)9)14(3,24)15(16,17)18/h6,8,24H,4-5,7H2,1-3H3/t8-,14+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol has a molecular weight of 341.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(1-methylcyclopropyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol is sourced from PubChem (CID 167319597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).