1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid

C25H29F2NO4 — CID 169292070

IUPAC1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCCC3)cc2COC2CC2)c1C(F)F
InChIInChI=1S/C25H29F2NO4/c1-2-31-21-7-5-6-20(22(21)23(26)27)19-11-8-17(14-16(19)15-32-18-9-10-18)28-25(24(29)30)12-3-4-13-25/h5-8,11,14,18,23,28H,2-4,9-10,12-13,15H2,1H3,(H,29,30)
InChIKeyHRILAVJIIVYMPX-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.18
Rot. Bonds10

About 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid

1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 169292070) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid
PubChem CID169292070
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCCC3)cc2COC2CC2)c1C(F)F
InChIInChI=1S/C25H29F2NO4/c1-2-31-21-7-5-6-20(22(21)23(26)27)19-11-8-17(14-16(19)15-32-18-9-10-18)28-25(24(29)30)12-3-4-13-25/h5-8,11,14,18,23,28H,2-4,9-10,12-13,15H2,1H3,(H,29,30)
InChIKeyHRILAVJIIVYMPX-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

Analyze 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid (CID 169292070) is 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid is CCOc1cccc(-c2ccc(NC3(C(=O)O)CCCC3)cc2COC2CC2)c1C(F)F.
What is the InChIKey of 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is HRILAVJIIVYMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-2-31-21-7-5-6-20(22(21)23(26)27)19-11-8-17(14-16(19)15-32-18-9-10-18)28-25(24(29)30)12-3-4-13-25/h5-8,11,14,18,23,28H,2-4,9-10,12-13,15H2,1H3,(H,29,30).
What are the key properties of 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid?
1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-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-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 169292070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).