2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid

C24H19Cl2F3N2O4 — CID 138600520

IUPAC2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1CNC(=O)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H19Cl2F3N2O4/c1-13-8-14(9-21(32)33)6-7-15(13)12-30-23(34)31-16-10-18(25)22(19(26)11-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-8,10-11H,9,12H2,1H3,(H,32,33)(H2,30,31,34)
InChIKeyXZYLMSFNOAHCDQ-UHFFFAOYSA-N
MW527.33 g/mol
LogP6.82
Rot. Bonds7

About 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid (PubChem CID 138600520) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
PubChem CID138600520
Molecular FormulaC24H19Cl2F3N2O4
Molecular Weight527.33 g/mol
Exact Mass526.07
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1CNC(=O)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H19Cl2F3N2O4/c1-13-8-14(9-21(32)33)6-7-15(13)12-30-23(34)31-16-10-18(25)22(19(26)11-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-8,10-11H,9,12H2,1H3,(H,32,33)(H2,30,31,34)
InChIKeyXZYLMSFNOAHCDQ-UHFFFAOYSA-N
XLogP6.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid
CID 138583958
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea
CID 138583938
4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
CID 138583955
2-[2-chloro-4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]phenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-3-fluorophenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid;3-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]phenyl]propanoic acid;2-[4-[[[4-(2-methoxyphenyl)-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 160840716
3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
CID 138583969
2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid
CID 138584022
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
CID 138583956
4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583980
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea
CID 138584039
3-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583918
1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea
CID 139409328
1-(5-chloro-2-methylphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 74229487

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid (CID 138600520) is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid is Cc1cc(CC(=O)O)ccc1CNC(=O)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid?
The InChIKey is XZYLMSFNOAHCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c1-13-8-14(9-21(32)33)6-7-15(13)12-30-23(34)31-16-10-18(25)22(19(26)11-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-8,10-11H,9,12H2,1H3,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid?
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid has a molecular weight of 527.33 g/mol, XLogP of 6.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid is sourced from PubChem (CID 138600520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).