(2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone

C25H26F3N3O2S — CID 3827998

IUPAC(2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCC(c2nccn2Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C25H26F3N3O2S/c1-33-22-15-19(34-2)7-8-20(22)24(32)30-12-9-17(10-13-30)23-29-11-14-31(23)16-18-5-3-4-6-21(18)25(26,27)28/h3-8,11,14-15,17H,9-10,12-13,16H2,1-2H3
InChIKeyDPEDFBMJCPCJDH-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.70
Rot. Bonds6

About (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone

(2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 3827998) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
PubChem CID3827998
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Name(2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCC(c2nccn2Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C25H26F3N3O2S/c1-33-22-15-19(34-2)7-8-20(22)24(32)30-12-9-17(10-13-30)23-29-11-14-31(23)16-18-5-3-4-6-21(18)25(26,27)28/h3-8,11,14-15,17H,9-10,12-13,16H2,1-2H3
InChIKeyDPEDFBMJCPCJDH-UHFFFAOYSA-N
XLogP5.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,6-dichloro-2-pyridinyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3586149
[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 72866686
(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1126109
1-thiophen-2-yl-5-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]pentane-1,5-dione
CID 3766215
3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3812562
(2-methoxy-4-methylsulfanylphenyl)-morpholin-4-ylmethanone
CID 4661838
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72863467
(3,4-dimethoxyphenyl)-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 142654868
[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3677458
tert-butyl 2-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate
CID 3868150
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3786702

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone (CID 3827998) is (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone is COc1cc(SC)ccc1C(=O)N1CCC(c2nccn2Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is DPEDFBMJCPCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-33-22-15-19(34-2)7-8-20(22)24(32)30-12-9-17(10-13-30)23-29-11-14-31(23)16-18-5-3-4-6-21(18)25(26,27)28/h3-8,11,14-15,17H,9-10,12-13,16H2,1-2H3.
What are the key properties of (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone?
(2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 489.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3827998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).