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

C26H29F7N2O2 — CID 22885702

IUPAC2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide
SMILESC[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F7N2O2/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)37-22-10-9-21(35(4)14-23(36)34(2)3)24(22)16-5-7-20(27)8-6-16/h5-8,11-13,15,21-22,24H,9-10,14H2,1-4H3/t15-,21-,22+,24+/m1/s1
InChIKeyNWGYXBHPLFBXGE-LMIIYESCSA-N
MW534.52 g/mol
LogP6.28
Rot. Bonds7

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

2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide (PubChem CID 22885702) has the molecular formula C26H29F7N2O2 and a molecular weight of 534.52 g/mol. Its IUPAC name is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide
PubChem CID22885702
Molecular FormulaC26H29F7N2O2
Molecular Weight534.52 g/mol
Exact Mass534.21
IUPAC Name2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide
SMILESC[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F7N2O2/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)37-22-10-9-21(35(4)14-23(36)34(2)3)24(22)16-5-7-20(27)8-6-16/h5-8,11-13,15,21-22,24H,9-10,14H2,1-4H3/t15-,21-,22+,24+/m1/s1
InChIKeyNWGYXBHPLFBXGE-LMIIYESCSA-N
XLogP6.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide (CID 22885702) is 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide is C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide?
The InChIKey is NWGYXBHPLFBXGE-LMIIYESCSA-N. The full InChI is InChI=1S/C26H29F7N2O2/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)37-22-10-9-21(35(4)14-23(36)34(2)3)24(22)16-5-7-20(27)8-6-16/h5-8,11-13,15,21-22,24H,9-10,14H2,1-4H3/t15-,21-,22+,24+/m1/s1.
What are the key properties of 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide?
2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide has a molecular weight of 534.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 22885702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).