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

C27H29F7N2O2 — CID 22885697

IUPAC(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H](N(C)C[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F7N2O2/c1-15(17-11-18(26(29,30)31)13-19(12-17)27(32,33)34)38-23-9-8-22(25(23)16-3-5-20(28)6-4-16)36(2)14-21-7-10-24(37)35-21/h3-6,11-13,15,21-23,25H,7-10,14H2,1-2H3,(H,35,37)/t15-,21+,22-,23+,25+/m1/s1
InChIKeyIEYQHTJOUJKMRE-CYCSKUDLSA-N
MW546.53 g/mol
LogP6.47
Rot. Bonds7

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

(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one (PubChem CID 22885697) has the molecular formula C27H29F7N2O2 and a molecular weight of 546.53 g/mol. Its IUPAC name is (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one
PubChem CID22885697
Molecular FormulaC27H29F7N2O2
Molecular Weight546.53 g/mol
Exact Mass546.21
IUPAC Name(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H](N(C)C[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F7N2O2/c1-15(17-11-18(26(29,30)31)13-19(12-17)27(32,33)34)38-23-9-8-22(25(23)16-3-5-20(28)6-4-16)36(2)14-21-7-10-24(37)35-21/h3-6,11-13,15,21-23,25H,7-10,14H2,1-2H3,(H,35,37)/t15-,21+,22-,23+,25+/m1/s1
InChIKeyIEYQHTJOUJKMRE-CYCSKUDLSA-N
XLogP6.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one (CID 22885697) is (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one is C[C@@H](O[C@H]1CC[C@@H](N(C)C[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is IEYQHTJOUJKMRE-CYCSKUDLSA-N. The full InChI is InChI=1S/C27H29F7N2O2/c1-15(17-11-18(26(29,30)31)13-19(12-17)27(32,33)34)38-23-9-8-22(25(23)16-3-5-20(28)6-4-16)36(2)14-21-7-10-24(37)35-21/h3-6,11-13,15,21-23,25H,7-10,14H2,1-2H3,(H,35,37)/t15-,21+,22-,23+,25+/m1/s1.
What are the key properties of (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 546.53 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 22885697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).