N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline

C25H26ClFN2O2 — CID 18453309

IUPACN-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline
SMILESCOc1ccc(N(CCc2cccnc2)c2ccc(Cl)c(F)c2)cc1OC1CCCC1
InChIInChI=1S/C25H26ClFN2O2/c1-30-24-11-9-20(16-25(24)31-21-6-2-3-7-21)29(14-12-18-5-4-13-28-17-18)19-8-10-22(26)23(27)15-19/h4-5,8-11,13,15-17,21H,2-3,6-7,12,14H2,1H3
InChIKeyGQLMPZFWTBIHRZ-UHFFFAOYSA-N
MW440.95 g/mol
LogP6.58
Rot. Bonds8

About N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline

N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline (PubChem CID 18453309) has the molecular formula C25H26ClFN2O2 and a molecular weight of 440.95 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline
PubChem CID18453309
Molecular FormulaC25H26ClFN2O2
Molecular Weight440.95 g/mol
Exact Mass440.17
IUPAC NameN-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline
SMILESCOc1ccc(N(CCc2cccnc2)c2ccc(Cl)c(F)c2)cc1OC1CCCC1
InChIInChI=1S/C25H26ClFN2O2/c1-30-24-11-9-20(16-25(24)31-21-6-2-3-7-21)29(14-12-18-5-4-13-28-17-18)19-8-10-22(26)23(27)15-19/h4-5,8-11,13,15-17,21H,2-3,6-7,12,14H2,1H3
InChIKeyGQLMPZFWTBIHRZ-UHFFFAOYSA-N
XLogP6.58
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline (CID 18453309) is N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline is COc1ccc(N(CCc2cccnc2)c2ccc(Cl)c(F)c2)cc1OC1CCCC1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline?
The InChIKey is GQLMPZFWTBIHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O2/c1-30-24-11-9-20(16-25(24)31-21-6-2-3-7-21)29(14-12-18-5-4-13-28-17-18)19-8-10-22(26)23(27)15-19/h4-5,8-11,13,15-17,21H,2-3,6-7,12,14H2,1H3.
What are the key properties of N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline?
N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline has a molecular weight of 440.95 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(2-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 18453309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).