2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid

C30H28F6N2O6 — CID 59458652

IUPAC2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CC(NC(=O)NC2CCCC2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C30H28F6N2O6/c31-29(32,33)43-24-9-3-5-20(15-24)28(38-27(41)37-22-7-1-2-8-22,21-6-4-10-25(16-21)44-30(34,35)36)17-19-11-13-23(14-12-19)42-18-26(39)40/h3-6,9-16,22H,1-2,7-8,17-18H2,(H,39,40)(H2,37,38,41)
InChIKeyLUHINHRFRCIYQC-UHFFFAOYSA-N
MW626.55 g/mol
LogP6.68
Rot. Bonds11

About 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid

2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid (PubChem CID 59458652) has the molecular formula C30H28F6N2O6 and a molecular weight of 626.55 g/mol. Its IUPAC name is 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid
PubChem CID59458652
Molecular FormulaC30H28F6N2O6
Molecular Weight626.55 g/mol
Exact Mass626.19
IUPAC Name2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CC(NC(=O)NC2CCCC2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C30H28F6N2O6/c31-29(32,33)43-24-9-3-5-20(15-24)28(38-27(41)37-22-7-1-2-8-22,21-6-4-10-25(16-21)44-30(34,35)36)17-19-11-13-23(14-12-19)42-18-26(39)40/h3-6,9-16,22H,1-2,7-8,17-18H2,(H,39,40)(H2,37,38,41)
InChIKeyLUHINHRFRCIYQC-UHFFFAOYSA-N
XLogP6.68
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651
1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 59459215
1-cyclopentyl-3-[2-(3-methyl-1,2-oxazol-5-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582339
1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582398
4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid
CID 59458978
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea
CID 59458372
1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 71128001
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
1-cyclopentyl-3-[2-(4-hydroxyphenyl)-1,1-bis(3-methylphenyl)ethyl]urea
CID 71128049
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921131
1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 59458365
6-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]hexanoic acid
CID 59459040

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid (CID 59458652) is 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CC(NC(=O)NC2CCCC2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid?
The InChIKey is LUHINHRFRCIYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N2O6/c31-29(32,33)43-24-9-3-5-20(15-24)28(38-27(41)37-22-7-1-2-8-22,21-6-4-10-25(16-21)44-30(34,35)36)17-19-11-13-23(14-12-19)42-18-26(39)40/h3-6,9-16,22H,1-2,7-8,17-18H2,(H,39,40)(H2,37,38,41).
What are the key properties of 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid?
2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid has a molecular weight of 626.55 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 59458652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).