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

C28H30F3N5O2 — CID 71209233

IUPAC2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIInChI=1S/C28H30F3N5O2/c1-18(37)36-14-12-21(13-15-36)20-6-9-23(10-7-20)34-27-33-17-24(28(29,30)31)25(35-27)11-8-19-4-2-3-5-22(19)16-26(32)38/h2-7,9-10,17,21H,8,11-16H2,1H3,(H2,32,38)(H,33,34,35)
InChIKeyXDENFAZAEHXAAM-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.78
Rot. Bonds8

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

2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 71209233) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID71209233
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIInChI=1S/C28H30F3N5O2/c1-18(37)36-14-12-21(13-15-36)20-6-9-23(10-7-20)34-27-33-17-24(28(29,30)31)25(35-27)11-8-19-4-2-3-5-22(19)16-26(32)38/h2-7,9-10,17,21H,8,11-16H2,1H3,(H2,32,38)(H,33,34,35)
InChIKeyXDENFAZAEHXAAM-UHFFFAOYSA-N
XLogP4.78
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 71209233) is 2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.
What is the InChIKey of 2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is XDENFAZAEHXAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-18(37)36-14-12-21(13-15-36)20-6-9-23(10-7-20)34-27-33-17-24(28(29,30)31)25(35-27)11-8-19-4-2-3-5-22(19)16-26(32)38/h2-7,9-10,17,21H,8,11-16H2,1H3,(H2,32,38)(H,33,34,35).
What are the key properties of 2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[4-(1-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 525.58 g/mol, XLogP of 4.78, 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-acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 71209233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).