[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone

C33H34F3N5O — CID 167645411

IUPAC[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone
SMILESCc1cc(Cc2cc(C(F)(F)F)ccn2)nc(-c2ccc(CC3CCN(C(=O)c4ccccc4N(C)C)CC3)nc2)c1
InChIInChI=1S/C33H34F3N5O/c1-22-16-28(20-27-19-25(10-13-37-27)33(34,35)36)39-30(17-22)24-8-9-26(38-21-24)18-23-11-14-41(15-12-23)32(42)29-6-4-5-7-31(29)40(2)3/h4-10,13,16-17,19,21,23H,11-12,14-15,18,20H2,1-3H3
InChIKeyPUKNIZOUEKMSNK-UHFFFAOYSA-N
MW573.66 g/mol
LogP6.62
Rot. Bonds7

About [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone

[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone (PubChem CID 167645411) has the molecular formula C33H34F3N5O and a molecular weight of 573.66 g/mol. Its IUPAC name is [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone
PubChem CID167645411
Molecular FormulaC33H34F3N5O
Molecular Weight573.66 g/mol
Exact Mass573.27
IUPAC Name[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone
SMILESCc1cc(Cc2cc(C(F)(F)F)ccn2)nc(-c2ccc(CC3CCN(C(=O)c4ccccc4N(C)C)CC3)nc2)c1
InChIInChI=1S/C33H34F3N5O/c1-22-16-28(20-27-19-25(10-13-37-27)33(34,35)36)39-30(17-22)24-8-9-26(38-21-24)18-23-11-14-41(15-12-23)32(42)29-6-4-5-7-31(29)40(2)3/h4-10,13,16-17,19,21,23H,11-12,14-15,18,20H2,1-3H3
InChIKeyPUKNIZOUEKMSNK-UHFFFAOYSA-N
XLogP6.62
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098963
(3-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119099030
1-[4-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 110100409
(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 50814818
[2-(dimethylamino)phenyl]-[4-(2-methylphenoxy)piperidin-1-yl]methanone
CID 70772217
[4-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110116877
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 124612845
(4-benzylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 59011454
(4-ethylphenyl)-[4-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 121451736
(3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 146077906
1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 161386374
(4-methylphenyl)-[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methanone
CID 130315755

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone (CID 167645411) is [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone is Cc1cc(Cc2cc(C(F)(F)F)ccn2)nc(-c2ccc(CC3CCN(C(=O)c4ccccc4N(C)C)CC3)nc2)c1.
What is the InChIKey of [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone?
The InChIKey is PUKNIZOUEKMSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O/c1-22-16-28(20-27-19-25(10-13-37-27)33(34,35)36)39-30(17-22)24-8-9-26(38-21-24)18-23-11-14-41(15-12-23)32(42)29-6-4-5-7-31(29)40(2)3/h4-10,13,16-17,19,21,23H,11-12,14-15,18,20H2,1-3H3.
What are the key properties of [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone?
[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone has a molecular weight of 573.66 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 167645411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).