N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide

C25H25ClF3N5O — CID 42802113

IUPACN-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2cccc(C(F)(F)F)c2)c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C25H25ClF3N5O/c1-16-22(14-18-5-3-6-19(13-18)25(27,28)29)23(31-17(2)30-16)33-9-11-34(12-10-33)24(35)32-21-8-4-7-20(26)15-21/h3-8,13,15H,9-12,14H2,1-2H3,(H,32,35)
InChIKeyOGCQJDFLEMVRLC-UHFFFAOYSA-N
MW503.96 g/mol
LogP5.71
Rot. Bonds4

About N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 42802113) has the molecular formula C25H25ClF3N5O and a molecular weight of 503.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID42802113
Molecular FormulaC25H25ClF3N5O
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC NameN-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2cccc(C(F)(F)F)c2)c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C25H25ClF3N5O/c1-16-22(14-18-5-3-6-19(13-18)25(27,28)29)23(31-17(2)30-16)33-9-11-34(12-10-33)24(35)32-21-8-4-7-20(26)15-21/h3-8,13,15H,9-12,14H2,1-2H3,(H,32,35)
InChIKeyOGCQJDFLEMVRLC-UHFFFAOYSA-N
XLogP5.71
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide
CID 1027694
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4191800
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678
(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122039
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42778524
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384473
4-[6-(methoxymethyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83286397
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3276012
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4116051

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide (CID 42802113) is N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1nc(C)c(Cc2cccc(C(F)(F)F)c2)c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1.
What is the InChIKey of N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is OGCQJDFLEMVRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O/c1-16-22(14-18-5-3-6-19(13-18)25(27,28)29)23(31-17(2)30-16)33-9-11-34(12-10-33)24(35)32-21-8-4-7-20(26)15-21/h3-8,13,15H,9-12,14H2,1-2H3,(H,32,35).
What are the key properties of N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 503.96 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42802113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).