(1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone

C22H21F3N4O — CID 95810580

IUPAC(1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
SMILESCn1ccnc1C(=O)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C22H21F3N4O/c1-28-12-10-26-20(28)21(30)29-11-4-6-16(14-29)19-9-3-8-18(27-19)15-5-2-7-17(13-15)22(23,24)25/h2-3,5,7-10,12-13,16H,4,6,11,14H2,1H3/t16-/m0/s1
InChIKeyHQUVFNGWSBVXDP-INIZCTEOSA-N
MW414.43 g/mol
LogP4.52
Rot. Bonds3

About (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone

(1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 95810580) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
PubChem CID95810580
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name(1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
SMILESCn1ccnc1C(=O)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C22H21F3N4O/c1-28-12-10-26-20(28)21(30)29-11-4-6-16(14-29)19-9-3-8-18(27-19)15-5-2-7-17(13-15)22(23,24)25/h2-3,5,7-10,12-13,16H,4,6,11,14H2,1H3/t16-/m0/s1
InChIKeyHQUVFNGWSBVXDP-INIZCTEOSA-N
XLogP4.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylimidazol-2-yl)-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 95810581
1H-pyrazol-5-yl-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 95810136
[3-(dimethylamino)phenyl]-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 124966949
quinolin-6-yl-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 129453468
quinolin-2-yl-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 129456481
(3-morpholin-4-ylphenyl)-[3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 132773829
(2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 129454471
(4-methyl-1,3-thiazol-5-yl)-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]methanone
CID 95819954
(1-methylimidazol-2-yl)-(3-pyrazin-2-ylpiperidin-1-yl)methanone
CID 110096423
(1-methylimidazol-2-yl)-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124980175
[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808945
(2-methyl-1,3-oxazol-4-yl)-[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 95810788

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone (CID 95810580) is (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone is Cn1ccnc1C(=O)N1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is HQUVFNGWSBVXDP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-28-12-10-26-20(28)21(30)29-11-4-6-16(14-29)19-9-3-8-18(27-19)15-5-2-7-17(13-15)22(23,24)25/h2-3,5,7-10,12-13,16H,4,6,11,14H2,1H3/t16-/m0/s1.
What are the key properties of (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?
(1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 414.43 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95810580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).