2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid

C31H27F3N2O3S — CID 10076601

IUPAC2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C31H27F3N2O3S/c32-31(33,34)24-13-15-25(16-14-24)35-30(39)36(19-5-8-22-6-2-1-3-7-22)26-9-4-10-28(21-26)40-27-17-11-23(12-18-27)20-29(37)38/h1-4,6-7,9-18,21H,5,8,19-20H2,(H,35,39)(H,37,38)
InChIKeyUPNATVPNLQWFBT-UHFFFAOYSA-N
MW564.63 g/mol
LogP8.15
Rot. Bonds10

About 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid

2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 10076601) has the molecular formula C31H27F3N2O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID10076601
Molecular FormulaC31H27F3N2O3S
Molecular Weight564.63 g/mol
Exact Mass564.17
IUPAC Name2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C31H27F3N2O3S/c32-31(33,34)24-13-15-25(16-14-24)35-30(39)36(19-5-8-22-6-2-1-3-7-22)26-9-4-10-28(21-26)40-27-17-11-23(12-18-27)20-29(37)38/h1-4,6-7,9-18,21H,5,8,19-20H2,(H,35,39)(H,37,38)
InChIKeyUPNATVPNLQWFBT-UHFFFAOYSA-N
XLogP8.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid (CID 10076601) is 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is UPNATVPNLQWFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O3S/c32-31(33,34)24-13-15-25(16-14-24)35-30(39)36(19-5-8-22-6-2-1-3-7-22)26-9-4-10-28(21-26)40-27-17-11-23(12-18-27)20-29(37)38/h1-4,6-7,9-18,21H,5,8,19-20H2,(H,35,39)(H,37,38).
What are the key properties of 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 564.63 g/mol, XLogP of 8.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 10076601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).