(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione

C30H30F3NO4 — CID 123549198

IUPAC(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione
SMILESC[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C30H30F3NO4/c1-19(20-13-15-21(16-14-20)23-10-5-6-11-24(23)30(31,32)33)18-26(35)27(36)28(37)29(38)34-17-7-12-25(34)22-8-3-2-4-9-22/h2-6,8-11,13-16,19,25,27-28,36-37H,7,12,17-18H2,1H3/t19-,25+,27-,28+/m0/s1
InChIKeyGQVKURGEFQNMFY-BCLUKMNPSA-N
MW525.57 g/mol
LogP5.52
Rot. Bonds8

About (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione

(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione (PubChem CID 123549198) has the molecular formula C30H30F3NO4 and a molecular weight of 525.57 g/mol. Its IUPAC name is (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione.

Molecular Properties

Compound Name(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione
PubChem CID123549198
Molecular FormulaC30H30F3NO4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione
SMILESC[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C30H30F3NO4/c1-19(20-13-15-21(16-14-20)23-10-5-6-11-24(23)30(31,32)33)18-26(35)27(36)28(37)29(38)34-17-7-12-25(34)22-8-3-2-4-9-22/h2-6,8-11,13-16,19,25,27-28,36-37H,7,12,17-18H2,1H3/t19-,25+,27-,28+/m0/s1
InChIKeyGQVKURGEFQNMFY-BCLUKMNPSA-N
XLogP5.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione?
The IUPAC name of (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione (CID 123549198) is (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione.
What is the SMILES notation for (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione?
The canonical SMILES for (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione is C[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione?
The InChIKey is GQVKURGEFQNMFY-BCLUKMNPSA-N. The full InChI is InChI=1S/C30H30F3NO4/c1-19(20-13-15-21(16-14-20)23-10-5-6-11-24(23)30(31,32)33)18-26(35)27(36)28(37)29(38)34-17-7-12-25(34)22-8-3-2-4-9-22/h2-6,8-11,13-16,19,25,27-28,36-37H,7,12,17-18H2,1H3/t19-,25+,27-,28+/m0/s1.
What are the key properties of (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione?
(2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione has a molecular weight of 525.57 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-[4-[2-(trifluoromethyl)phenyl]phenyl]heptane-1,4-dione is sourced from PubChem (CID 123549198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).