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

C24H17ClF3N3O4 — CID 138583927

IUPAC2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESN#Cc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(Cl)c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H17ClF3N3O4/c25-19-11-17(31-23(34)30-13-15-7-5-14(6-8-15)9-21(32)33)10-16(12-29)22(19)18-3-1-2-4-20(18)35-24(26,27)28/h1-8,10-11H,9,13H2,(H,32,33)(H2,30,31,34)
InChIKeyXLSLLICYQMPSGZ-UHFFFAOYSA-N
MW503.86 g/mol
LogP5.73
Rot. Bonds7

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

2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (PubChem CID 138583927) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
PubChem CID138583927
Molecular FormulaC24H17ClF3N3O4
Molecular Weight503.86 g/mol
Exact Mass503.09
IUPAC Name2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESN#Cc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(Cl)c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H17ClF3N3O4/c25-19-11-17(31-23(34)30-13-15-7-5-14(6-8-15)9-21(32)33)10-16(12-29)22(19)18-3-1-2-4-20(18)35-24(26,27)28/h1-8,10-11H,9,13H2,(H,32,33)(H2,30,31,34)
InChIKeyXLSLLICYQMPSGZ-UHFFFAOYSA-N
XLogP5.73
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (CID 138583927) is 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is N#Cc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(Cl)c1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The InChIKey is XLSLLICYQMPSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c25-19-11-17(31-23(34)30-13-15-7-5-14(6-8-15)9-21(32)33)10-16(12-29)22(19)18-3-1-2-4-20(18)35-24(26,27)28/h1-8,10-11H,9,13H2,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid has a molecular weight of 503.86 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 138583927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).