(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone

C29H40F3N5O — CID 3009353

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIInChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1
InChIKeyAKVBPIBFLBXBAR-CPJSRVTESA-N
MW531.67 g/mol
LogP5.65
Rot. Bonds6

About (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 3009353) has the molecular formula C29H40F3N5O and a molecular weight of 531.67 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID3009353
Molecular FormulaC29H40F3N5O
Molecular Weight531.67 g/mol
Exact Mass531.32
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIInChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1
InChIKeyAKVBPIBFLBXBAR-CPJSRVTESA-N
XLogP5.65
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vicriviroc
CID 3009355
(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 464036
Vicriviroc Maleate
CID 6451165
4-[(3S)-4-[(S)-4-(Trifluoromethyl)-alpha-methylbenzyl]-3-methyl-piperazino]-4-methylpiperidino 4,6-dimethyl-5-pyrimidinyl ketone
CID 483747
(4,6-Dimethylpyrimidin-5-yl)(4-(4-(diphenylamino)piperidin-1-yl)-4-methylpiperidin-1-yl)methanone
CID 3008928
(4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-propyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 3009352
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone
CID 3009354
[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone
CID 502259
[4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 3009356
4-[(3S)-4-[(S)-4-(Trifluoromethyl)-alpha-methylbenzyl]-3-methyl-piperazino]-4-methylpiperidino 2,4,6-trimethyl-5-pyrimidinyl ketone
CID 462571
4-[(3S)-4-[(S)-4-(Trifluoromethyl)-alpha-methylbenzyl]-3-methyl-piperazino]-4-methylpiperidino 2-phenyl-4,6-dimethyl-5-pyrimidinyl ketone
CID 463319
[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 9579117

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 3009353) is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone is CCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is AKVBPIBFLBXBAR-CPJSRVTESA-N. The full InChI is InChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 531.67 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3009353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).