1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid

C26H28ClF2NO4 — CID 169291931

IUPAC1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3Cl)c(COC3CC3)c2)CCC(F)(F)CC1
InChIInChI=1S/C26H28ClF2NO4/c27-23-21(2-1-3-22(23)34-19-7-8-19)20-9-4-17(14-16(20)15-33-18-5-6-18)30-25(24(31)32)10-12-26(28,29)13-11-25/h1-4,9,14,18-19,30H,5-8,10-13,15H2,(H,31,32)
InChIKeyOHIGWKSLWHWMJH-UHFFFAOYSA-N
MW491.96 g/mol
LogP6.67
Rot. Bonds9

About 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid

1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 169291931) has the molecular formula C26H28ClF2NO4 and a molecular weight of 491.96 g/mol. Its IUPAC name is 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID169291931
Molecular FormulaC26H28ClF2NO4
Molecular Weight491.96 g/mol
Exact Mass491.17
IUPAC Name1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3Cl)c(COC3CC3)c2)CCC(F)(F)CC1
InChIInChI=1S/C26H28ClF2NO4/c27-23-21(2-1-3-22(23)34-19-7-8-19)20-9-4-17(14-16(20)15-33-18-5-6-18)30-25(24(31)32)10-12-26(28,29)13-11-25/h1-4,9,14,18-19,30H,5-8,10-13,15H2,(H,31,32)
InChIKeyOHIGWKSLWHWMJH-UHFFFAOYSA-N
XLogP6.67
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (CID 169291931) is 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is O=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3Cl)c(COC3CC3)c2)CCC(F)(F)CC1.
What is the InChIKey of 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is OHIGWKSLWHWMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2NO4/c27-23-21(2-1-3-22(23)34-19-7-8-19)20-9-4-17(14-16(20)15-33-18-5-6-18)30-25(24(31)32)10-12-26(28,29)13-11-25/h1-4,9,14,18-19,30H,5-8,10-13,15H2,(H,31,32).
What are the key properties of 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 491.96 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 169291931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).