1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid

C25H29F2NO4 — CID 169291904

IUPAC1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CC3)cc2COC2CCCC2)c1C(F)F
InChIInChI=1S/C25H29F2NO4/c1-2-31-21-9-5-8-20(22(21)23(26)27)19-11-10-17(28-25(12-13-25)24(29)30)14-16(19)15-32-18-6-3-4-7-18/h5,8-11,14,18,23,28H,2-4,6-7,12-13,15H2,1H3,(H,29,30)
InChIKeyGTYZPIHXBZISQZ-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.18
Rot. Bonds10

About 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid

1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid (PubChem CID 169291904) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid
PubChem CID169291904
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CC3)cc2COC2CCCC2)c1C(F)F
InChIInChI=1S/C25H29F2NO4/c1-2-31-21-9-5-8-20(22(21)23(26)27)19-11-10-17(28-25(12-13-25)24(29)30)14-16(19)15-32-18-6-3-4-7-18/h5,8-11,14,18,23,28H,2-4,6-7,12-13,15H2,1H3,(H,29,30)
InChIKeyGTYZPIHXBZISQZ-UHFFFAOYSA-N
XLogP6.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[3-(Trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid
CID 68023602
3-[4-[2-[2-Methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid
CID 68023842
2-[3-(3-Ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 68874777
2-Oxo-2-[4-pentan-3-yloxy-3-[4-(trifluoromethoxy)phenyl]anilino]acetic acid
CID 68876048
N-[3,4-dimethyl-2-[3-(trifluoromethyl)phenoxy]phenyl]cyclopropanecarboxamide
CID 69109698
3-[4-[2-[2,5-Bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid
CID 88560266
2-[3-Ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147371
2-Methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 142690888
2-[3-Ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
CID 143888564
2-(3-Methyl-2-propan-2-yloxyanilino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylic acid
CID 149636252
5-Fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid
CID 151137078
2-[4-[(3-Phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159194956

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid (CID 169291904) is 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid is CCOc1cccc(-c2ccc(NC3(C(=O)O)CC3)cc2COC2CCCC2)c1C(F)F.
What is the InChIKey of 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid?
The InChIKey is GTYZPIHXBZISQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-2-31-21-9-5-8-20(22(21)23(26)27)19-11-10-17(28-25(12-13-25)24(29)30)14-16(19)15-32-18-6-3-4-7-18/h5,8-11,14,18,23,28H,2-4,6-7,12-13,15H2,1H3,(H,29,30).
What are the key properties of 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid?
1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid has a molecular weight of 445.51 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 169291904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).