3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide

C20H21F3N4O — CID 52948924

IUPAC3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)CCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C20H21F3N4O/c1-3-15(4-2)26-19(28)9-8-16-11-17(27-18(12-24)25-16)13-6-5-7-14(10-13)20(21,22)23/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H,26,28)
InChIKeyWSXMUOJNQNRRSA-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.27
Rot. Bonds7

About 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide

3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide (PubChem CID 52948924) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide
PubChem CID52948924
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)CCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C20H21F3N4O/c1-3-15(4-2)26-19(28)9-8-16-11-17(27-18(12-24)25-16)13-6-5-7-14(10-13)20(21,22)23/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H,26,28)
InChIKeyWSXMUOJNQNRRSA-UHFFFAOYSA-N
XLogP4.27
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide?
The IUPAC name of 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide (CID 52948924) is 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide.
What is the SMILES notation for 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide?
The canonical SMILES for 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)CCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide?
The InChIKey is WSXMUOJNQNRRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-3-15(4-2)26-19(28)9-8-16-11-17(27-18(12-24)25-16)13-6-5-7-14(10-13)20(21,22)23/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H,26,28).
What are the key properties of 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide?
3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide has a molecular weight of 390.41 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-pentan-3-ylpropanamide is sourced from PubChem (CID 52948924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).