1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid

C27H30F3NO4 — CID 170280842

IUPAC1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCc1cc(OC2CC2)c(F)c(-c2ccc(NC3(C(=O)O)CCC(F)(F)CC3)cc2COC2CC2)c1
InChIInChI=1S/C27H30F3NO4/c1-16-12-22(24(28)23(13-16)35-20-5-6-20)21-7-2-18(14-17(21)15-34-19-3-4-19)31-26(25(32)33)8-10-27(29,30)11-9-26/h2,7,12-14,19-20,31H,3-6,8-11,15H2,1H3,(H,32,33)
InChIKeyWMARPQNSUHRTAX-UHFFFAOYSA-N
MW489.53 g/mol
LogP6.47
Rot. Bonds9

About 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid

1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 170280842) has the molecular formula C27H30F3NO4 and a molecular weight of 489.53 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID170280842
Molecular FormulaC27H30F3NO4
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCc1cc(OC2CC2)c(F)c(-c2ccc(NC3(C(=O)O)CCC(F)(F)CC3)cc2COC2CC2)c1
InChIInChI=1S/C27H30F3NO4/c1-16-12-22(24(28)23(13-16)35-20-5-6-20)21-7-2-18(14-17(21)15-34-19-3-4-19)31-26(25(32)33)8-10-27(29,30)11-9-26/h2,7,12-14,19-20,31H,3-6,8-11,15H2,1H3,(H,32,33)
InChIKeyWMARPQNSUHRTAX-UHFFFAOYSA-N
XLogP6.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (CID 170280842) is 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is Cc1cc(OC2CC2)c(F)c(-c2ccc(NC3(C(=O)O)CCC(F)(F)CC3)cc2COC2CC2)c1.
What is the InChIKey of 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is WMARPQNSUHRTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO4/c1-16-12-22(24(28)23(13-16)35-20-5-6-20)21-7-2-18(14-17(21)15-34-19-3-4-19)31-26(25(32)33)8-10-27(29,30)11-9-26/h2,7,12-14,19-20,31H,3-6,8-11,15H2,1H3,(H,32,33).
What are the key properties of 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 489.53 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 170280842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).