1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C15H21F3N4O2 — CID 94181104

IUPAC1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C15H21F3N4O2/c16-15(17,18)10-24-9-13(23)21-8-4-5-11(21)14-20-19-12-6-2-1-3-7-22(12)14/h11H,1-10H2/t11-/m1/s1
InChIKeyBMZOVCUPKKWUKA-LLVKDONJSA-N
MW346.35 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 94181104) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID94181104
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C15H21F3N4O2/c16-15(17,18)10-24-9-13(23)21-8-4-5-11(21)14-20-19-12-6-2-1-3-7-22(12)14/h11H,1-10H2/t11-/m1/s1
InChIKeyBMZOVCUPKKWUKA-LLVKDONJSA-N
XLogP2.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone with MolForge

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Related Compounds

N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 71895506
2-Methoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
CID 97410164
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 45819475
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53498289
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87000132
1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone
CID 91956767
2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 91956889
1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone
CID 91957000
(2S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 93615853
(2R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 93615855
1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 94181103
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97089812

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 94181104) is 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCC[C@@H]1c1nnc2n1CCCCC2.
What is the InChIKey of 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is BMZOVCUPKKWUKA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c16-15(17,18)10-24-9-13(23)21-8-4-5-11(21)14-20-19-12-6-2-1-3-7-22(12)14/h11H,1-10H2/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 346.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 94181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).