(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

C28H34Cl2F3N3O — CID 21336251

IUPAC(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(Cl)c(C(=O)N2CCC(C)(N3CCN(C(C)c4ccc(C(F)(F)F)cc4)C(C)C3)CC2)c(Cl)c1
InChIInChI=1S/C28H34Cl2F3N3O/c1-18-15-23(29)25(24(30)16-18)26(37)34-11-9-27(4,10-12-34)35-13-14-36(19(2)17-35)20(3)21-5-7-22(8-6-21)28(31,32)33/h5-8,15-16,19-20H,9-14,17H2,1-4H3
InChIKeyRRDKZTSIHBHNSO-UHFFFAOYSA-N
MW556.50 g/mol
LogP7.08
Rot. Bonds4

About (2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 21336251) has the molecular formula C28H34Cl2F3N3O and a molecular weight of 556.50 g/mol. Its IUPAC name is (2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID21336251
Molecular FormulaC28H34Cl2F3N3O
Molecular Weight556.50 g/mol
Exact Mass555.20
IUPAC Name(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(Cl)c(C(=O)N2CCC(C)(N3CCN(C(C)c4ccc(C(F)(F)F)cc4)C(C)C3)CC2)c(Cl)c1
InChIInChI=1S/C28H34Cl2F3N3O/c1-18-15-23(29)25(24(30)16-18)26(37)34-11-9-27(4,10-12-34)35-13-14-36(19(2)17-35)20(3)21-5-7-22(8-6-21)28(31,32)33/h5-8,15-16,19-20H,9-14,17H2,1-4H3
InChIKeyRRDKZTSIHBHNSO-UHFFFAOYSA-N
XLogP7.08
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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-[(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
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone
CID 87452440
(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
CID 159370628
tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol
CID 161471916
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 10311881
1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone
CID 142987512
(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 70806684
1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 59890850
(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-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (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) is (2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1cc(Cl)c(C(=O)N2CCC(C)(N3CCN(C(C)c4ccc(C(F)(F)F)cc4)C(C)C3)CC2)c(Cl)c1.
What is the InChIKey of (2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is RRDKZTSIHBHNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F3N3O/c1-18-15-23(29)25(24(30)16-18)26(37)34-11-9-27(4,10-12-34)35-13-14-36(19(2)17-35)20(3)21-5-7-22(8-6-21)28(31,32)33/h5-8,15-16,19-20H,9-14,17H2,1-4H3.
What are the key properties of (2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 556.50 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 21336251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).