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

C27H31F2NO4 — CID 169291978

IUPAC1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCc1c(OC2CC2)cccc1-c1ccc(NC2(C(=O)O)CCC(F)(F)CC2)cc1COC1CC1
InChIInChI=1S/C27H31F2NO4/c1-17-22(3-2-4-24(17)34-21-8-9-21)23-10-5-19(15-18(23)16-33-20-6-7-20)30-26(25(31)32)11-13-27(28,29)14-12-26/h2-5,10,15,20-21,30H,6-9,11-14,16H2,1H3,(H,31,32)
InChIKeyIWWLLXOSPKUADC-UHFFFAOYSA-N
MW471.54 g/mol
LogP6.33
Rot. Bonds9

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

1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 169291978) has the molecular formula C27H31F2NO4 and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID169291978
Molecular FormulaC27H31F2NO4
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCc1c(OC2CC2)cccc1-c1ccc(NC2(C(=O)O)CCC(F)(F)CC2)cc1COC1CC1
InChIInChI=1S/C27H31F2NO4/c1-17-22(3-2-4-24(17)34-21-8-9-21)23-10-5-19(15-18(23)16-33-20-6-7-20)30-26(25(31)32)11-13-27(28,29)14-12-26/h2-5,10,15,20-21,30H,6-9,11-14,16H2,1H3,(H,31,32)
InChIKeyIWWLLXOSPKUADC-UHFFFAOYSA-N
XLogP6.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-{[(2,3-Dimethylphenoxy)acetyl]amino}phenyl)acetic acid
CID 2996628
trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 164629353
(+)-(trans)-2-(4-{[(3-{[3-(trifluoromethyl)phenyl]oxy}phenyl)methyl]amino}phenyl)cyclopropanecarboxy lic Acid
CID 11189536
3-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)phenyl]-2,2-difluoropropanoic acid
CID 23157272
2-[2,5-Difluoro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid
CID 57665443
Ethyl 2-[2,5-difluoro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate
CID 57665475
2-[4-[[3-[3-(Trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid
CID 57665490
(1S)-2-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylamino]phenyl]cyclopropane-1-carboxylic acid
CID 57665493
3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 58026860
5-(2-Carboxymethylphenoxymethyl)-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 58026993
3-[4-[2-[2-Methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid
CID 58031809
3-[4-[2-[3-(Trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid
CID 68023602

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (CID 169291978) is 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is Cc1c(OC2CC2)cccc1-c1ccc(NC2(C(=O)O)CCC(F)(F)CC2)cc1COC1CC1.
What is the InChIKey of 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is IWWLLXOSPKUADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO4/c1-17-22(3-2-4-24(17)34-21-8-9-21)23-10-5-19(15-18(23)16-33-20-6-7-20)30-26(25(31)32)11-13-27(28,29)14-12-26/h2-5,10,15,20-21,30H,6-9,11-14,16H2,1H3,(H,31,32).
What are the key properties of 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 169291978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).