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

C28H30F3N5O2 — CID 91973950

IUPAC2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCC(=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIInChI=1S/C28H30F3N5O2/c1-18(37)19-12-14-36(15-13-19)23-9-7-22(8-10-23)34-27-33-17-24(28(29,30)31)25(35-27)11-6-20-4-2-3-5-21(20)16-26(32)38/h2-5,7-10,17,19H,6,11-16H2,1H3,(H2,32,38)(H,33,34,35)
InChIKeyNSKLAADQGFXBGK-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.86
Rot. Bonds9

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

2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 91973950) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID91973950
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCC(=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIInChI=1S/C28H30F3N5O2/c1-18(37)19-12-14-36(15-13-19)23-9-7-22(8-10-23)34-27-33-17-24(28(29,30)31)25(35-27)11-6-20-4-2-3-5-21(20)16-26(32)38/h2-5,7-10,17,19H,6,11-16H2,1H3,(H2,32,38)(H,33,34,35)
InChIKeyNSKLAADQGFXBGK-UHFFFAOYSA-N
XLogP4.86
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 91973950) is 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CC(=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.
What is the InChIKey of 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is NSKLAADQGFXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-18(37)19-12-14-36(15-13-19)23-9-7-22(8-10-23)34-27-33-17-24(28(29,30)31)25(35-27)11-6-20-4-2-3-5-21(20)16-26(32)38/h2-5,7-10,17,19H,6,11-16H2,1H3,(H2,32,38)(H,33,34,35).
What are the key properties of 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 525.58 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-(4-acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 91973950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).