(2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

C28H31F4N3O — CID 144586605

IUPAC(2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1nc3c(cnn3-c3ccc(F)cc3C3CCC3)cc12
InChIInChI=1S/C28H31F4N3O/c1-2-26-11-12-27(36,28(30,31)32)15-19(26)7-4-8-23-22(26)13-18-16-33-35(25(18)34-23)24-10-9-20(29)14-21(24)17-5-3-6-17/h9-10,13-14,16-17,19,36H,2-8,11-12,15H2,1H3/t19-,26-,27-/m1/s1
InChIKeyUHOLKBDEPKVEEK-UMGVMLDSSA-N
MW501.57 g/mol
LogP6.90
Rot. Bonds3

About (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

(2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (PubChem CID 144586605) has the molecular formula C28H31F4N3O and a molecular weight of 501.57 g/mol. Its IUPAC name is (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.

Molecular Properties

Compound Name(2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
PubChem CID144586605
Molecular FormulaC28H31F4N3O
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Name(2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1nc3c(cnn3-c3ccc(F)cc3C3CCC3)cc12
InChIInChI=1S/C28H31F4N3O/c1-2-26-11-12-27(36,28(30,31)32)15-19(26)7-4-8-23-22(26)13-18-16-33-35(25(18)34-23)24-10-9-20(29)14-21(24)17-5-3-6-17/h9-10,13-14,16-17,19,36H,2-8,11-12,15H2,1H3/t19-,26-,27-/m1/s1
InChIKeyUHOLKBDEPKVEEK-UMGVMLDSSA-N
XLogP6.90
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The IUPAC name of (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 144586605) is (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.
What is the SMILES notation for (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The canonical SMILES for (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is CC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1nc3c(cnn3-c3ccc(F)cc3C3CCC3)cc12.
What is the InChIKey of (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The InChIKey is UHOLKBDEPKVEEK-UMGVMLDSSA-N. The full InChI is InChI=1S/C28H31F4N3O/c1-2-26-11-12-27(36,28(30,31)32)15-19(26)7-4-8-23-22(26)13-18-16-33-35(25(18)34-23)24-10-9-20(29)14-21(24)17-5-3-6-17/h9-10,13-14,16-17,19,36H,2-8,11-12,15H2,1H3/t19-,26-,27-/m1/s1.
What are the key properties of (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
(2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol has a molecular weight of 501.57 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,7R)-14-(2-cyclobutyl-4-fluorophenyl)-2-ethyl-5-(trifluoromethyl)-12,14,15-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is sourced from PubChem (CID 144586605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).