2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C16H23F3N2O3 — CID 97078667

IUPAC2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCCCC[C@@H]1C[C@H](O)c1ccco1)NCC(F)(F)F
InChIInChI=1S/C16H23F3N2O3/c17-16(18,19)11-20-15(23)10-21-7-3-1-2-5-12(21)9-13(22)14-6-4-8-24-14/h4,6,8,12-13,22H,1-3,5,7,9-11H2,(H,20,23)/t12-,13+/m1/s1
InChIKeyAIMNVCFJYJZRIX-OLZOCXBDSA-N
MW348.37 g/mol
LogP2.63
Rot. Bonds6

About 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 97078667) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID97078667
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCCCC[C@@H]1C[C@H](O)c1ccco1)NCC(F)(F)F
InChIInChI=1S/C16H23F3N2O3/c17-16(18,19)11-20-15(23)10-21-7-3-1-2-5-12(21)9-13(22)14-6-4-8-24-14/h4,6,8,12-13,22H,1-3,5,7,9-11H2,(H,20,23)/t12-,13+/m1/s1
InChIKeyAIMNVCFJYJZRIX-OLZOCXBDSA-N
XLogP2.63
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 71852465
2-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 167964277
2-[2-(aminomethyl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492406
2-[2-(methylaminomethyl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 63250032
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-[2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]acetamide
CID 71920097
2-[2-[(cyclopropylamino)methyl]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 63848368
(1S)-1-(furan-2-yl)-2-[(2S)-1-(1,2-oxazol-3-ylmethyl)azepan-2-yl]ethanol
CID 97078677
(1S)-1-(furan-2-yl)-2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]ethanol
CID 97224996
2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 96534875
1-[2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 97240246
2-[2-(1-hydroxyethyl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 111107052
2-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 114339583

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 97078667) is 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CCCCC[C@@H]1C[C@H](O)c1ccco1)NCC(F)(F)F.
What is the InChIKey of 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AIMNVCFJYJZRIX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c17-16(18,19)11-20-15(23)10-21-7-3-1-2-5-12(21)9-13(22)14-6-4-8-24-14/h4,6,8,12-13,22H,1-3,5,7,9-11H2,(H,20,23)/t12-,13+/m1/s1.
What are the key properties of 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 348.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 97078667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).