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

C26H29F3N6O — CID 71208942

IUPAC2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESNC(=O)Cc1ccccc1CCc1nc(Nc2ccc(N3CCC(N)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O/c27-26(28,29)22-16-32-25(33-20-6-8-21(9-7-20)35-13-11-19(30)12-14-35)34-23(22)10-5-17-3-1-2-4-18(17)15-24(31)36/h1-4,6-9,16,19H,5,10-15,30H2,(H2,31,36)(H,32,33,34)
InChIKeyYGVDXQXEXUGAKZ-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.98
Rot. Bonds8

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

2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 71208942) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID71208942
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESNC(=O)Cc1ccccc1CCc1nc(Nc2ccc(N3CCC(N)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H29F3N6O/c27-26(28,29)22-16-32-25(33-20-6-8-21(9-7-20)35-13-11-19(30)12-14-35)34-23(22)10-5-17-3-1-2-4-18(17)15-24(31)36/h1-4,6-9,16,19H,5,10-15,30H2,(H2,31,36)(H,32,33,34)
InChIKeyYGVDXQXEXUGAKZ-UHFFFAOYSA-N
XLogP3.98
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.98
H-Bond Donors ≤ 53
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-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 71208942) is 2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(N3CCC(N)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is YGVDXQXEXUGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O/c27-26(28,29)22-16-32-25(33-20-6-8-21(9-7-20)35-13-11-19(30)12-14-35)34-23(22)10-5-17-3-1-2-4-18(17)15-24(31)36/h1-4,6-9,16,19H,5,10-15,30H2,(H2,31,36)(H,32,33,34).
What are the key properties of 2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 498.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-(4-aminopiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 71208942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).