[2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone

C26H35F2NO2 — CID 144996011

IUPAC[2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(F)C4)c(C4CC4)c3)(C1)C2
InChIInChI=1S/C26H35F2NO2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-31-21-9-22(19-3-4-19)24(23(28)10-21)25(30)29-6-5-20(27)14-29/h9-10,16-20H,3-8,11-15H2,1-2H3
InChIKeyOEBNOJXCWHSQOY-UHFFFAOYSA-N
MW431.57 g/mol
LogP6.12
Rot. Bonds5

About [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone

[2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone (PubChem CID 144996011) has the molecular formula C26H35F2NO2 and a molecular weight of 431.57 g/mol. Its IUPAC name is [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
PubChem CID144996011
Molecular FormulaC26H35F2NO2
Molecular Weight431.57 g/mol
Exact Mass431.26
IUPAC Name[2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(F)C4)c(C4CC4)c3)(C1)C2
InChIInChI=1S/C26H35F2NO2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-31-21-9-22(19-3-4-19)24(23(28)10-21)25(30)29-6-5-20(27)14-29/h9-10,16-20H,3-8,11-15H2,1-2H3
InChIKeyOEBNOJXCWHSQOY-UHFFFAOYSA-N
XLogP6.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone?
The IUPAC name of [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone (CID 144996011) is [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone is CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCC(F)C4)c(C4CC4)c3)(C1)C2.
What is the InChIKey of [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone?
The InChIKey is OEBNOJXCWHSQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2NO2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-31-21-9-22(19-3-4-19)24(23(28)10-21)25(30)29-6-5-20(27)14-29/h9-10,16-20H,3-8,11-15H2,1-2H3.
What are the key properties of [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone?
[2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone has a molecular weight of 431.57 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-6-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 144996011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).