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

C24H19Cl2F3N2O4 — CID 138584022

IUPAC2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid
SMILESCN(C(=O)NCc1ccc(CC(=O)O)cc1)c1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H19Cl2F3N2O4/c1-31(23(34)30-13-15-8-6-14(7-9-15)10-21(32)33)16-11-18(25)22(19(26)12-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-9,11-12H,10,13H2,1H3,(H,30,34)(H,32,33)
InChIKeyBCSBWAZHCYGPEL-UHFFFAOYSA-N
MW527.33 g/mol
LogP6.53
Rot. Bonds7

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

2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid (PubChem CID 138584022) 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]-methylcarbamoyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid
PubChem CID138584022
Molecular FormulaC24H19Cl2F3N2O4
Molecular Weight527.33 g/mol
Exact Mass526.07
IUPAC Name2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid
SMILESCN(C(=O)NCc1ccc(CC(=O)O)cc1)c1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H19Cl2F3N2O4/c1-31(23(34)30-13-15-8-6-14(7-9-15)10-21(32)33)16-11-18(25)22(19(26)12-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-9,11-12H,10,13H2,1H3,(H,30,34)(H,32,33)
InChIKeyBCSBWAZHCYGPEL-UHFFFAOYSA-N
XLogP6.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
CID 138600520
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-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134618210
3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
CID 138583969
N-[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71284000
2-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 118803810
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86984485
4-(acetamidomethyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38075934
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
CID 138583956
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid (CID 138584022) is 2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid is CN(C(=O)NCc1ccc(CC(=O)O)cc1)c1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid?
The InChIKey is BCSBWAZHCYGPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c1-31(23(34)30-13-15-8-6-14(7-9-15)10-21(32)33)16-11-18(25)22(19(26)12-16)17-4-2-3-5-20(17)35-24(27,28)29/h2-9,11-12H,10,13H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid has a molecular weight of 527.33 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 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]-methylcarbamoyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 138584022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).