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

C27H28F4N2O — CID 74221508

IUPAC(2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESO[C@]1(C(F)(F)F)CC[C@@]2(CC3CC3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C27H28F4N2O/c28-21-6-8-22(9-7-21)33-24-13-18-2-1-3-20-15-26(34,27(29,30)31)11-10-25(20,14-17-4-5-17)23(18)12-19(24)16-32-33/h6-9,12-13,16-17,20,34H,1-5,10-11,14-15H2/t20-,25+,26-/m1/s1
InChIKeyAXHMEVGPFAIEDY-RFLWCCGPSA-N
MW472.53 g/mol
LogP6.63
Rot. Bonds3

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

(2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (PubChem CID 74221508) has the molecular formula C27H28F4N2O and a molecular weight of 472.53 g/mol. Its IUPAC name is (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.

Molecular Properties

Compound Name(2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
PubChem CID74221508
Molecular FormulaC27H28F4N2O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name(2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESO[C@]1(C(F)(F)F)CC[C@@]2(CC3CC3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C27H28F4N2O/c28-21-6-8-22(9-7-21)33-24-13-18-2-1-3-20-15-26(34,27(29,30)31)11-10-25(20,14-17-4-5-17)23(18)12-19(24)16-32-33/h6-9,12-13,16-17,20,34H,1-5,10-11,14-15H2/t20-,25+,26-/m1/s1
InChIKeyAXHMEVGPFAIEDY-RFLWCCGPSA-N
XLogP6.63
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[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 (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The IUPAC name of (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 74221508) is (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.
What is the SMILES notation for (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The canonical SMILES for (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is O[C@]1(C(F)(F)F)CC[C@@]2(CC3CC3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.
What is the InChIKey of (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The InChIKey is AXHMEVGPFAIEDY-RFLWCCGPSA-N. The full InChI is InChI=1S/C27H28F4N2O/c28-21-6-8-22(9-7-21)33-24-13-18-2-1-3-20-15-26(34,27(29,30)31)11-10-25(20,14-17-4-5-17)23(18)12-19(24)16-32-33/h6-9,12-13,16-17,20,34H,1-5,10-11,14-15H2/t20-,25+,26-/m1/s1.
What are the key properties of (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
(2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol has a molecular weight of 472.53 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7R)-2-(cyclopropylmethyl)-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is sourced from PubChem (CID 74221508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).