2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C32H34F3NO3S — CID 67769574

IUPAC2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(O)Cc1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C32H34F3NO3S/c1-22(37)17-25-7-3-2-6-24(25)10-14-29(40-21-31(15-16-31)19-30(38)39)26-8-4-5-23(18-26)9-12-28-13-11-27(20-36-28)32(33,34)35/h2-9,11-13,18,20,22,29,37H,10,14-17,19,21H2,1H3,(H,38,39)
InChIKeySRLKBDPNINFGIE-UHFFFAOYSA-N
MW569.69 g/mol
LogP7.86
Rot. Bonds13

About 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 67769574) has the molecular formula C32H34F3NO3S and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID67769574
Molecular FormulaC32H34F3NO3S
Molecular Weight569.69 g/mol
Exact Mass569.22
IUPAC Name2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(O)Cc1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C32H34F3NO3S/c1-22(37)17-25-7-3-2-6-24(25)10-14-29(40-21-31(15-16-31)19-30(38)39)26-8-4-5-23(18-26)9-12-28-13-11-27(20-36-28)32(33,34)35/h2-9,11-13,18,20,22,29,37H,10,14-17,19,21H2,1H3,(H,38,39)
InChIKeySRLKBDPNINFGIE-UHFFFAOYSA-N
XLogP7.86
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 67769574) is 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(O)Cc1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is SRLKBDPNINFGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3NO3S/c1-22(37)17-25-7-3-2-6-24(25)10-14-29(40-21-31(15-16-31)19-30(38)39)26-8-4-5-23(18-26)9-12-28-13-11-27(20-36-28)32(33,34)35/h2-9,11-13,18,20,22,29,37H,10,14-17,19,21H2,1H3,(H,38,39).
What are the key properties of 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 569.69 g/mol, XLogP of 7.86, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[2-(2-hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 67769574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).