[6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone

C18H18ClF3N4O — CID 109363729

IUPAC[6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESCc1nc(Nc2cc(C(F)(F)F)ccc2Cl)cc(C(=O)N2CCCCC2)n1
InChIInChI=1S/C18H18ClF3N4O/c1-11-23-15(17(27)26-7-3-2-4-8-26)10-16(24-11)25-14-9-12(18(20,21)22)5-6-13(14)19/h5-6,9-10H,2-4,7-8H2,1H3,(H,23,24,25)
InChIKeyKRQRRSGYMZWCJI-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.83
Rot. Bonds3

About [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone

[6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 109363729) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID109363729
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name[6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESCc1nc(Nc2cc(C(F)(F)F)ccc2Cl)cc(C(=O)N2CCCCC2)n1
InChIInChI=1S/C18H18ClF3N4O/c1-11-23-15(17(27)26-7-3-2-4-8-26)10-16(24-11)25-14-9-12(18(20,21)22)5-6-13(14)19/h5-6,9-10H,2-4,7-8H2,1H3,(H,23,24,25)
InChIKeyKRQRRSGYMZWCJI-UHFFFAOYSA-N
XLogP4.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(2,5-dichloroanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363756
[2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363719
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112867399
azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847774
[5-[2-chloro-5-(trifluoromethyl)anilino]pyrazin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 109288746
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367377
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302324
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868173
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771
[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362973
(4-methylpiperazin-1-yl)-[2-methyl-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109367119
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109372937

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone (CID 109363729) is [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone is Cc1nc(Nc2cc(C(F)(F)F)ccc2Cl)cc(C(=O)N2CCCCC2)n1.
What is the InChIKey of [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is KRQRRSGYMZWCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-11-23-15(17(27)26-7-3-2-4-8-26)10-16(24-11)25-14-9-12(18(20,21)22)5-6-13(14)19/h5-6,9-10H,2-4,7-8H2,1H3,(H,23,24,25).
What are the key properties of [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone?
[6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 398.82 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109363729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).