2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C27H30F3N5O — CID 71209243

IUPAC2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCN1CCCCC1c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)cc1
InChIInChI=1S/C27H30F3N5O/c1-35-15-5-4-8-24(35)19-9-12-21(13-10-19)33-26-32-17-22(27(28,29)30)23(34-26)14-11-18-6-2-3-7-20(18)16-25(31)36/h2-3,6-7,9-10,12-13,17,24H,4-5,8,11,14-16H2,1H3,(H2,31,36)(H,32,33,34)
InChIKeyICYKGIGVBVERHT-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.21
Rot. Bonds8

About 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 71209243) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID71209243
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCN1CCCCC1c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)cc1
InChIInChI=1S/C27H30F3N5O/c1-35-15-5-4-8-24(35)19-9-12-21(13-10-19)33-26-32-17-22(27(28,29)30)23(34-26)14-11-18-6-2-3-7-20(18)16-25(31)36/h2-3,6-7,9-10,12-13,17,24H,4-5,8,11,14-16H2,1H3,(H2,31,36)(H,32,33,34)
InChIKeyICYKGIGVBVERHT-UHFFFAOYSA-N
XLogP5.21
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
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4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminopyrimidine amide, 16
CID 16116847
Aminopyrimidine amide urea, 23b
CID 16118191
Aminopyrimidine amide, 18
CID 16118193
Aminopyrimidine amide, 13b
CID 16118737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 71209243) is 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CN1CCCCC1c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)cc1.
What is the InChIKey of 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is ICYKGIGVBVERHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-35-15-5-4-8-24(35)19-9-12-21(13-10-19)33-26-32-17-22(27(28,29)30)23(34-26)14-11-18-6-2-3-7-20(18)16-25(31)36/h2-3,6-7,9-10,12-13,17,24H,4-5,8,11,14-16H2,1H3,(H2,31,36)(H,32,33,34).
What are the key properties of 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 497.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 71209243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).