2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C26H25F3N2O4 — CID 66607004

IUPAC2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCC(NC(=O)Nc1ccccc1)c1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C26H25F3N2O4/c1-3-22(31-25(34)30-18-7-5-4-6-8-18)20-15-17(26(27,28)29)10-11-19(20)21-13-16(14-24(32)33)9-12-23(21)35-2/h4-13,15,22H,3,14H2,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyWONGBLCAUISVGH-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.28
Rot. Bonds8

About 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 66607004) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID66607004
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCC(NC(=O)Nc1ccccc1)c1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C26H25F3N2O4/c1-3-22(31-25(34)30-18-7-5-4-6-8-18)20-15-17(26(27,28)29)10-11-19(20)21-13-16(14-24(32)33)9-12-23(21)35-2/h4-13,15,22H,3,14H2,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyWONGBLCAUISVGH-UHFFFAOYSA-N
XLogP6.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 66607004) is 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is CCC(NC(=O)Nc1ccccc1)c1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC.
What is the InChIKey of 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is WONGBLCAUISVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-3-22(31-25(34)30-18-7-5-4-6-8-18)20-15-17(26(27,28)29)10-11-19(20)21-13-16(14-24(32)33)9-12-23(21)35-2/h4-13,15,22H,3,14H2,1-2H3,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 486.49 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-[1-(phenylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 66607004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).