2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C27H26ClF3N2O4 — CID 66603728

IUPAC2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCC(NC(=O)NCc1cccc(Cl)c1)c1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C27H26ClF3N2O4/c1-3-23(33-26(36)32-15-17-5-4-6-19(28)11-17)21-14-18(27(29,30)31)8-9-20(21)22-12-16(13-25(34)35)7-10-24(22)37-2/h4-12,14,23H,3,13,15H2,1-2H3,(H,34,35)(H2,32,33,36)
InChIKeyJFKBURFYZFQSLA-UHFFFAOYSA-N
MW534.96 g/mol
LogP6.61
Rot. Bonds9

About 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66603728) has the molecular formula C27H26ClF3N2O4 and a molecular weight of 534.96 g/mol. Its IUPAC name is 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID66603728
Molecular FormulaC27H26ClF3N2O4
Molecular Weight534.96 g/mol
Exact Mass534.15
IUPAC Name2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCC(NC(=O)NCc1cccc(Cl)c1)c1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C27H26ClF3N2O4/c1-3-23(33-26(36)32-15-17-5-4-6-19(28)11-17)21-14-18(27(29,30)31)8-9-20(21)22-12-16(13-25(34)35)7-10-24(22)37-2/h4-12,14,23H,3,13,15H2,1-2H3,(H,34,35)(H2,32,33,36)
InChIKeyJFKBURFYZFQSLA-UHFFFAOYSA-N
XLogP6.61
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[1-[(4-hydroxyphenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66603935
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 68631434
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 68632606
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 90938099
methyl 2-[4-methoxy-3-[2-[1-(methylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 162543583
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 66603728) is 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is CCC(NC(=O)NCc1cccc(Cl)c1)c1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC.
What is the InChIKey of 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is JFKBURFYZFQSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O4/c1-3-23(33-26(36)32-15-17-5-4-6-19(28)11-17)21-14-18(27(29,30)31)8-9-20(21)22-12-16(13-25(34)35)7-10-24(22)37-2/h4-12,14,23H,3,13,15H2,1-2H3,(H,34,35)(H2,32,33,36).
What are the key properties of 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 534.96 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66603728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).