[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C16H22F3N3O2 — CID 100636861

IUPAC[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCN(C)[C@H]1CCCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1
InChIInChI=1S/C16H22F3N3O2/c1-21(2)13-4-3-8-22(9-7-13)15(23)12-5-6-14(20-10-12)24-11-16(17,18)19/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1
InChIKeyIURRNDYLSYFFTB-ZDUSSCGKSA-N
MW345.37 g/mol
LogP2.58
Rot. Bonds4

About [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 100636861) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID100636861
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCN(C)[C@H]1CCCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1
InChIInChI=1S/C16H22F3N3O2/c1-21(2)13-4-3-8-22(9-7-13)15(23)12-5-6-14(20-10-12)24-11-16(17,18)19/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1
InChIKeyIURRNDYLSYFFTB-ZDUSSCGKSA-N
XLogP2.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
[4-(4-chlorophenoxy)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 67169308
[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 97097008
N-cycloheptyl-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 134036717
N-(2-aminoethyl)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidine-3-carboxamide
CID 119480989
(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 55879030
4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 52522285
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55508084
2-[(2R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-2-yl]acetamide
CID 95286122
[4-(dimethylamino)azepan-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 56882588
4-butan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 4982860
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 100636861) is [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is CN(C)[C@H]1CCCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1.
What is the InChIKey of [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is IURRNDYLSYFFTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-21(2)13-4-3-8-22(9-7-13)15(23)12-5-6-14(20-10-12)24-11-16(17,18)19/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 345.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 100636861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).