(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide

C34H31F4N3O4 — CID 58581669

IUPAC(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCCC(=O)c1ccc(C)c(-c2ncc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C34H31F4N3O4/c1-5-19(3)32(44)40-28-17-39-31(27-16-23(29(42)6-2)8-7-20(27)4)41(33(28)45)18-21-13-24(15-25(14-21)34(36,37)38)30(43)22-9-11-26(35)12-10-22/h7-17,19H,5-6,18H2,1-4H3,(H,40,44)/t19-/m1/s1
InChIKeyGLYBIJVZFZAXIT-LJQANCHMSA-N
MW621.63 g/mol
LogP7.23
Rot. Bonds10

About (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide

(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide (PubChem CID 58581669) has the molecular formula C34H31F4N3O4 and a molecular weight of 621.63 g/mol. Its IUPAC name is (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
PubChem CID58581669
Molecular FormulaC34H31F4N3O4
Molecular Weight621.63 g/mol
Exact Mass621.23
IUPAC Name(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCCC(=O)c1ccc(C)c(-c2ncc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C34H31F4N3O4/c1-5-19(3)32(44)40-28-17-39-31(27-16-23(29(42)6-2)8-7-20(27)4)41(33(28)45)18-21-13-24(15-25(14-21)34(36,37)38)30(43)22-9-11-26(35)12-10-22/h7-17,19H,5-6,18H2,1-4H3,(H,40,44)/t19-/m1/s1
InChIKeyGLYBIJVZFZAXIT-LJQANCHMSA-N
XLogP7.23
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide (CID 58581669) is (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide is CCC(=O)c1ccc(C)c(-c2ncc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The InChIKey is GLYBIJVZFZAXIT-LJQANCHMSA-N. The full InChI is InChI=1S/C34H31F4N3O4/c1-5-19(3)32(44)40-28-17-39-31(27-16-23(29(42)6-2)8-7-20(27)4)41(33(28)45)18-21-13-24(15-25(14-21)34(36,37)38)30(43)22-9-11-26(35)12-10-22/h7-17,19H,5-6,18H2,1-4H3,(H,40,44)/t19-/m1/s1.
What are the key properties of (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
(2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide has a molecular weight of 621.63 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-2-(2-methyl-5-propanoylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide is sourced from PubChem (CID 58581669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).