(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one

C27H34F3NO3S — CID 171347889

IUPAC(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one
SMILESCC(C)CC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C27H34F3NO3S/c1-18(2)15-24(33)25-12-11-23(35-25)7-4-14-31-21(9-13-26(31)34)8-10-22(32)17-19-5-3-6-20(16-19)27(28,29)30/h3,5-6,11-12,16,18,21-22,32H,4,7-10,13-15,17H2,1-2H3/t21-,22+/m0/s1
InChIKeySHPLALYCOYXIBQ-FCHUYYIVSA-N
MW509.63 g/mol
LogP6.30
Rot. Bonds12

About (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one

(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one (PubChem CID 171347889) has the molecular formula C27H34F3NO3S and a molecular weight of 509.63 g/mol. Its IUPAC name is (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one
PubChem CID171347889
Molecular FormulaC27H34F3NO3S
Molecular Weight509.63 g/mol
Exact Mass509.22
IUPAC Name(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one
SMILESCC(C)CC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C27H34F3NO3S/c1-18(2)15-24(33)25-12-11-23(35-25)7-4-14-31-21(9-13-26(31)34)8-10-22(32)17-19-5-3-6-20(16-19)27(28,29)30/h3,5-6,11-12,16,18,21-22,32H,4,7-10,13-15,17H2,1-2H3/t21-,22+/m0/s1
InChIKeySHPLALYCOYXIBQ-FCHUYYIVSA-N
XLogP6.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one (CID 171347889) is (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one is CC(C)CC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one?
The InChIKey is SHPLALYCOYXIBQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H34F3NO3S/c1-18(2)15-24(33)25-12-11-23(35-25)7-4-14-31-21(9-13-26(31)34)8-10-22(32)17-19-5-3-6-20(16-19)27(28,29)30/h3,5-6,11-12,16,18,21-22,32H,4,7-10,13-15,17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one?
(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one has a molecular weight of 509.63 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 171347889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).