2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

C25H22ClF3N2O4 — CID 162666013

IUPAC2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCc1cc(NC(=O)NCc2ccc(C(C)C(=O)O)cc2)cc(Cl)c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H22ClF3N2O4/c1-14-11-18(12-20(26)22(14)19-5-3-4-6-21(19)35-25(27,28)29)31-24(34)30-13-16-7-9-17(10-8-16)15(2)23(32)33/h3-12,15H,13H2,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyOQFLWLMPOPTEPT-UHFFFAOYSA-N
MW506.91 g/mol
LogP6.72
Rot. Bonds7

About 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (PubChem CID 162666013) has the molecular formula C25H22ClF3N2O4 and a molecular weight of 506.91 g/mol. Its IUPAC name is 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
PubChem CID162666013
Molecular FormulaC25H22ClF3N2O4
Molecular Weight506.91 g/mol
Exact Mass506.12
IUPAC Name2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCc1cc(NC(=O)NCc2ccc(C(C)C(=O)O)cc2)cc(Cl)c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H22ClF3N2O4/c1-14-11-18(12-20(26)22(14)19-5-3-4-6-21(19)35-25(27,28)29)31-24(34)30-13-16-7-9-17(10-8-16)15(2)23(32)33/h3-12,15H,13H2,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyOQFLWLMPOPTEPT-UHFFFAOYSA-N
XLogP6.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (CID 162666013) is 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is Cc1cc(NC(=O)NCc2ccc(C(C)C(=O)O)cc2)cc(Cl)c1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The InChIKey is OQFLWLMPOPTEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O4/c1-14-11-18(12-20(26)22(14)19-5-3-4-6-21(19)35-25(27,28)29)31-24(34)30-13-16-7-9-17(10-8-16)15(2)23(32)33/h3-12,15H,13H2,1-2H3,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid has a molecular weight of 506.91 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 162666013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).