1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid

C32H34F2N2O6 — CID 90343681

IUPAC1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C4(C(=O)O)CC4)cc3)cc(Oc3ccc(F)c(F)c3)c2)CC1
InChIInChI=1S/C32H34F2N2O6/c1-20(2)19-31(40)11-13-36(14-12-31)30(39)35-22-15-25(17-26(16-22)42-24-7-8-27(33)28(34)18-24)41-23-5-3-21(4-6-23)32(9-10-32)29(37)38/h3-8,15-18,20,40H,9-14,19H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyVFVQRHVRNWGSFH-UHFFFAOYSA-N
MW580.63 g/mol
LogP7.07
Rot. Bonds9

About 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid

1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90343681) has the molecular formula C32H34F2N2O6 and a molecular weight of 580.63 g/mol. Its IUPAC name is 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90343681
Molecular FormulaC32H34F2N2O6
Molecular Weight580.63 g/mol
Exact Mass580.24
IUPAC Name1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C4(C(=O)O)CC4)cc3)cc(Oc3ccc(F)c(F)c3)c2)CC1
InChIInChI=1S/C32H34F2N2O6/c1-20(2)19-31(40)11-13-36(14-12-31)30(39)35-22-15-25(17-26(16-22)42-24-7-8-27(33)28(34)18-24)41-23-5-3-21(4-6-23)32(9-10-32)29(37)38/h3-8,15-18,20,40H,9-14,19H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyVFVQRHVRNWGSFH-UHFFFAOYSA-N
XLogP7.07
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 127027731
methyl 3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoate
CID 90309253
2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
CID 90343951
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
CID 118728426
3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate
CID 155783130
N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155783006
2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid
CID 90309258
N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 90309054
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297
2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid
CID 90309572
4-(2-ethylbutyl)-4-hydroxy-N-[3-(2-methoxyphenoxy)phenyl]piperidine-1-carboxamide
CID 23071884

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid (CID 90343681) is 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid is CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C4(C(=O)O)CC4)cc3)cc(Oc3ccc(F)c(F)c3)c2)CC1.
What is the InChIKey of 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VFVQRHVRNWGSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N2O6/c1-20(2)19-31(40)11-13-36(14-12-31)30(39)35-22-15-25(17-26(16-22)42-24-7-8-27(33)28(34)18-24)41-23-5-3-21(4-6-23)32(9-10-32)29(37)38/h3-8,15-18,20,40H,9-14,19H2,1-2H3,(H,35,39)(H,37,38).
What are the key properties of 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 580.63 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90343681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).