2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C32H34F3NO3S — CID 15291433

IUPAC2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C32H34F3NO3S/c1-30(2,39)27-9-4-3-7-23(27)11-15-28(40-21-31(16-17-31)19-29(37)38)24-8-5-6-22(18-24)10-13-26-14-12-25(20-36-26)32(33,34)35/h3-10,12-14,18,20,28,39H,11,15-17,19,21H2,1-2H3,(H,37,38)/b13-10+/t28-/m1/s1
InChIKeySZDFJWULJMPHIK-OXIVNLASSA-N
MW569.69 g/mol
LogP8.16
Rot. Bonds12

About 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 15291433) has the molecular formula C32H34F3NO3S and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID15291433
Molecular FormulaC32H34F3NO3S
Molecular Weight569.69 g/mol
Exact Mass569.22
IUPAC Name2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C32H34F3NO3S/c1-30(2,39)27-9-4-3-7-23(27)11-15-28(40-21-31(16-17-31)19-29(37)38)24-8-5-6-22(18-24)10-13-26-14-12-25(20-36-26)32(33,34)35/h3-10,12-14,18,20,28,39H,11,15-17,19,21H2,1-2H3,(H,37,38)/b13-10+/t28-/m1/s1
InChIKeySZDFJWULJMPHIK-OXIVNLASSA-N
XLogP8.16
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 15291433) is 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is SZDFJWULJMPHIK-OXIVNLASSA-N. The full InChI is InChI=1S/C32H34F3NO3S/c1-30(2,39)27-9-4-3-7-23(27)11-15-28(40-21-31(16-17-31)19-29(37)38)24-8-5-6-22(18-24)10-13-26-14-12-25(20-36-26)32(33,34)35/h3-10,12-14,18,20,28,39H,11,15-17,19,21H2,1-2H3,(H,37,38)/b13-10+/t28-/m1/s1.
What are the key properties of 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 569.69 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 15291433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).