(3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one

C27H31F5N2O2 — CID 70800926

IUPAC(3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H]([C@H]2C[C@H](N(C)C)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F5N2O2/c1-15(18-10-16(14-28)11-19(12-18)27(30,31)32)36-24-9-8-21(22-13-23(34(2)3)26(35)33-22)25(24)17-4-6-20(29)7-5-17/h4-7,10-12,15,21-25H,8-9,13-14H2,1-3H3,(H,33,35)/t15-,21+,22-,23+,24+,25+/m1/s1
InChIKeyCSYHTLIBMMPEJU-HZTBSALXSA-N
MW510.55 g/mol
LogP5.77
Rot. Bonds7

About (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one

(3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one (PubChem CID 70800926) has the molecular formula C27H31F5N2O2 and a molecular weight of 510.55 g/mol. Its IUPAC name is (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
PubChem CID70800926
Molecular FormulaC27H31F5N2O2
Molecular Weight510.55 g/mol
Exact Mass510.23
IUPAC Name(3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H]([C@H]2C[C@H](N(C)C)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F5N2O2/c1-15(18-10-16(14-28)11-19(12-18)27(30,31)32)36-24-9-8-21(22-13-23(34(2)3)26(35)33-22)25(24)17-4-6-20(29)7-5-17/h4-7,10-12,15,21-25H,8-9,13-14H2,1-3H3,(H,33,35)/t15-,21+,22-,23+,24+,25+/m1/s1
InChIKeyCSYHTLIBMMPEJU-HZTBSALXSA-N
XLogP5.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one with MolForge

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Related Compounds

(3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one
CID 70893446
(6R,7S,8S)-6-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 71033292
(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
CID 91610817
(3R,5R)-3-amino-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one
CID 91127787
(3R,5R)-3-(aminomethyl)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one;hydrochloride
CID 18445907
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080
methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate
CID 18404451
2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol
CID 11713337
(3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one
CID 162553818
3-[(3aR,4R,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
CID 134692559
(5R)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-methylpyrrolidin-2-one
CID 11649261

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The IUPAC name of (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one (CID 70800926) is (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one is C[C@@H](O[C@H]1CC[C@@H]([C@H]2C[C@H](N(C)C)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The InChIKey is CSYHTLIBMMPEJU-HZTBSALXSA-N. The full InChI is InChI=1S/C27H31F5N2O2/c1-15(18-10-16(14-28)11-19(12-18)27(30,31)32)36-24-9-8-21(22-13-23(34(2)3)26(35)33-22)25(24)17-4-6-20(29)7-5-17/h4-7,10-12,15,21-25H,8-9,13-14H2,1-3H3,(H,33,35)/t15-,21+,22-,23+,24+,25+/m1/s1.
What are the key properties of (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
(3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one has a molecular weight of 510.55 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(dimethylamino)-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one is sourced from PubChem (CID 70800926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).