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

C25H23F3N2O4 — CID 138600559

IUPAC2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H23F3N2O4/c1-15-11-19(30-24(33)29-14-18-9-7-17(8-10-18)13-22(31)32)12-16(2)23(15)20-5-3-4-6-21(20)34-25(26,27)28/h3-12H,13-14H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyMMXMIGVKVRFSQI-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.82
Rot. Bonds7

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

2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (PubChem CID 138600559) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
PubChem CID138600559
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H23F3N2O4/c1-15-11-19(30-24(33)29-14-18-9-7-17(8-10-18)13-22(31)32)12-16(2)23(15)20-5-3-4-6-21(20)34-25(26,27)28/h3-12H,13-14H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyMMXMIGVKVRFSQI-UHFFFAOYSA-N
XLogP5.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

3-(4-((1-(4-Cyclohexylphenyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100316
3-(4-((1-(4-Isopropylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100332
3-{4-[1-(4-Tert-butylphenyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid
CID 16100334
3-(3-(Biphenyl-4-yl)-1-(4-(trifluoromethoxy)phenylcarbamoyl)piperidin-3-yl)propanoic acid
CID 42646202
2-(4''-Acetamido-2''-(((benzyloxycarbonyl)(ethyl)amino)methyl)-6-methoxybiphenyl-3-yl)acetic acid
CID 44158600
(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266911
US10851050, Example I-36
CID 138583920
US10851050, Example I-38
CID 138583921
US10647665, Example 1-24
CID 138583935
US10647665, Example 1-25
CID 138583946
RORgammat inverse agonist 13
CID 138583953
US10851050, Example I-34
CID 138600520

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (CID 138600559) is 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is Cc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The InChIKey is MMXMIGVKVRFSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-15-11-19(30-24(33)29-14-18-9-7-17(8-10-18)13-22(31)32)12-16(2)23(15)20-5-3-4-6-21(20)34-25(26,27)28/h3-12H,13-14H2,1-2H3,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
2-[4-[[[3,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid has a molecular weight of 472.46 g/mol, XLogP of 5.82, 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-dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 138600559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).