(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane

C30H41F3N2O — CID 159370628

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
SMILESC.Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(C)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C29H37F3N2O.CH4/c1-20-6-5-7-21(2)26(20)27(35)33-18-14-28(4,15-19-33)34-16-12-24(13-17-34)22(3)23-8-10-25(11-9-23)29(30,31)32;/h5-11,22,24H,12-19H2,1-4H3;1H4
InChIKeyLJRRMBWRCQSFMQ-UHFFFAOYSA-N
MW502.67 g/mol
LogP7.47
Rot. Bonds4

About (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane

(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane (PubChem CID 159370628) has the molecular formula C30H41F3N2O and a molecular weight of 502.67 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
PubChem CID159370628
Molecular FormulaC30H41F3N2O
Molecular Weight502.67 g/mol
Exact Mass502.32
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
SMILESC.Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(C)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C29H37F3N2O.CH4/c1-20-6-5-7-21(2)26(20)27(35)33-18-14-28(4,15-19-33)34-16-12-24(13-17-34)22(3)23-8-10-25(11-9-23)29(30,31)32;/h5-11,22,24H,12-19H2,1-4H3;1H4
InChIKeyLJRRMBWRCQSFMQ-UHFFFAOYSA-N
XLogP7.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 10311881
[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 511298
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[(3S)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 175262574
[4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 172988603
(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 21336251
(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 21336262
(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10296634
[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10163740
[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 163669016
[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 59824017
[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 10146137
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3R)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 143284348

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane (CID 159370628) is (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane is C.Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(C)c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane?
The InChIKey is LJRRMBWRCQSFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N2O.CH4/c1-20-6-5-7-21(2)26(20)27(35)33-18-14-28(4,15-19-33)34-16-12-24(13-17-34)22(3)23-8-10-25(11-9-23)29(30,31)32;/h5-11,22,24H,12-19H2,1-4H3;1H4.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane?
(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane has a molecular weight of 502.67 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane is sourced from PubChem (CID 159370628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).