N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

C24H24ClF3N6O — CID 122348611

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)nc(C)n2)cc1
InChIInChI=1S/C24H24ClF3N6O/c1-15-3-5-17(6-4-15)31-21-14-22(30-16(2)29-21)33-9-11-34(12-10-33)23(35)32-18-7-8-20(25)19(13-18)24(26,27)28/h3-8,13-14H,9-12H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyGWVLKFQZNFSRMX-UHFFFAOYSA-N
MW504.94 g/mol
LogP5.86
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 122348611) has the molecular formula C24H24ClF3N6O and a molecular weight of 504.94 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID122348611
Molecular FormulaC24H24ClF3N6O
Molecular Weight504.94 g/mol
Exact Mass504.17
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)nc(C)n2)cc1
InChIInChI=1S/C24H24ClF3N6O/c1-15-3-5-17(6-4-15)31-21-14-22(30-16(2)29-21)33-9-11-34(12-10-33)23(35)32-18-7-8-20(25)19(13-18)24(26,27)28/h3-8,13-14H,9-12H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyGWVLKFQZNFSRMX-UHFFFAOYSA-N
XLogP5.86
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate
CID 150989100
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-(ethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122350668
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348584

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 122348611) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)nc(C)n2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is GWVLKFQZNFSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O/c1-15-3-5-17(6-4-15)31-21-14-22(30-16(2)29-21)33-9-11-34(12-10-33)23(35)32-18-7-8-20(25)19(13-18)24(26,27)28/h3-8,13-14H,9-12H2,1-2H3,(H,32,35)(H,29,30,31).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 504.94 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 122348611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).