[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C27H35F4NO3 — CID 138699863

IUPAC[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(O)(C(F)(F)F)C4)cc3C3CC3)(C1)C2
InChIInChI=1S/C27H35F4NO3/c1-16-7-18-8-17(2)12-25(11-16,13-18)15-35-23-10-22(28)21(9-20(23)19-3-4-19)24(33)32-6-5-26(34,14-32)27(29,30)31/h9-10,16-19,34H,3-8,11-15H2,1-2H3
InChIKeyHQLJBFZCCGMILE-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.07
Rot. Bonds5

About [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 138699863) has the molecular formula C27H35F4NO3 and a molecular weight of 497.57 g/mol. Its IUPAC name is [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID138699863
Molecular FormulaC27H35F4NO3
Molecular Weight497.57 g/mol
Exact Mass497.26
IUPAC Name[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(O)(C(F)(F)F)C4)cc3C3CC3)(C1)C2
InChIInChI=1S/C27H35F4NO3/c1-16-7-18-8-17(2)12-25(11-16,13-18)15-35-23-10-22(28)21(9-20(23)19-3-4-19)24(33)32-6-5-26(34,14-32)27(29,30)31/h9-10,16-19,34H,3-8,11-15H2,1-2H3
InChIKeyHQLJBFZCCGMILE-UHFFFAOYSA-N
XLogP6.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 138699863) is [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(O)(C(F)(F)F)C4)cc3C3CC3)(C1)C2.
What is the InChIKey of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is HQLJBFZCCGMILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F4NO3/c1-16-7-18-8-17(2)12-25(11-16,13-18)15-35-23-10-22(28)21(9-20(23)19-3-4-19)24(33)32-6-5-26(34,14-32)27(29,30)31/h9-10,16-19,34H,3-8,11-15H2,1-2H3.
What are the key properties of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 497.57 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138699863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).