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

C26H27F7N2O2 — CID 22885696

IUPAC(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]amino]methyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H](NC[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F7N2O2/c1-14(16-10-17(25(28,29)30)12-18(11-16)26(31,32)33)37-22-8-7-21(34-13-20-6-9-23(36)35-20)24(22)15-2-4-19(27)5-3-15/h2-5,10-12,14,20-22,24,34H,6-9,13H2,1H3,(H,35,36)/t14-,20+,21-,22+,24+/m1/s1
InChIKeyTTYKBSXKWCQPFQ-OCGBXCADSA-N
MW532.50 g/mol
LogP6.12
Rot. Bonds7

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

(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]amino]methyl]pyrrolidin-2-one (PubChem CID 22885696) has the molecular formula C26H27F7N2O2 and a molecular weight of 532.50 g/mol. Its IUPAC name is (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]amino]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]amino]methyl]pyrrolidin-2-one
PubChem CID22885696
Molecular FormulaC26H27F7N2O2
Molecular Weight532.50 g/mol
Exact Mass532.20
IUPAC Name(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]amino]methyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H](NC[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F7N2O2/c1-14(16-10-17(25(28,29)30)12-18(11-16)26(31,32)33)37-22-8-7-21(34-13-20-6-9-23(36)35-20)24(22)15-2-4-19(27)5-3-15/h2-5,10-12,14,20-22,24,34H,6-9,13H2,1H3,(H,35,36)/t14-,20+,21-,22+,24+/m1/s1
InChIKeyTTYKBSXKWCQPFQ-OCGBXCADSA-N
XLogP6.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]amino]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]amino]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]amino]methyl]pyrrolidin-2-one (CID 22885696) is (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]amino]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]amino]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]amino]methyl]pyrrolidin-2-one is C[C@@H](O[C@H]1CC[C@@H](NC[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]amino]methyl]pyrrolidin-2-one?
The InChIKey is TTYKBSXKWCQPFQ-OCGBXCADSA-N. The full InChI is InChI=1S/C26H27F7N2O2/c1-14(16-10-17(25(28,29)30)12-18(11-16)26(31,32)33)37-22-8-7-21(34-13-20-6-9-23(36)35-20)24(22)15-2-4-19(27)5-3-15/h2-5,10-12,14,20-22,24,34H,6-9,13H2,1H3,(H,35,36)/t14-,20+,21-,22+,24+/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]amino]methyl]pyrrolidin-2-one?
(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]amino]methyl]pyrrolidin-2-one has a molecular weight of 532.50 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 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]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 22885696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).