2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide

C27H31F3N6O — CID 71209018

IUPAC2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
SMILESCCN1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)C1
InChIInChI=1S/C27H31F3N6O/c1-2-36-14-4-6-20(17-36)18-7-9-21(10-8-18)34-26-33-16-22(27(28,29)30)24(35-26)12-11-23-19(15-25(31)37)5-3-13-32-23/h3,5,7-10,13,16,20H,2,4,6,11-12,14-15,17H2,1H3,(H2,31,37)(H,33,34,35)
InChIKeyGJRHACYVYJFCLW-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.65
Rot. Bonds9

About 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide

2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide (PubChem CID 71209018) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
PubChem CID71209018
Molecular FormulaC27H31F3N6O
Molecular Weight512.58 g/mol
Exact Mass512.25
IUPAC Name2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
SMILESCCN1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)C1
InChIInChI=1S/C27H31F3N6O/c1-2-36-14-4-6-20(17-36)18-7-9-21(10-8-18)34-26-33-16-22(27(28,29)30)24(35-26)12-11-23-19(15-25(31)37)5-3-13-32-23/h3,5,7-10,13,16,20H,2,4,6,11-12,14-15,17H2,1H3,(H2,31,37)(H,33,34,35)
InChIKeyGJRHACYVYJFCLW-UHFFFAOYSA-N
XLogP4.65
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide (CID 71209018) is 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide is CCN1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)C1.
What is the InChIKey of 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide?
The InChIKey is GJRHACYVYJFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-2-36-14-4-6-20(17-36)18-7-9-21(10-8-18)34-26-33-16-22(27(28,29)30)24(35-26)12-11-23-19(15-25(31)37)5-3-13-32-23/h3,5,7-10,13,16,20H,2,4,6,11-12,14-15,17H2,1H3,(H2,31,37)(H,33,34,35).
What are the key properties of 2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide?
2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide has a molecular weight of 512.58 g/mol, XLogP of 4.65, 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-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 71209018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).