3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide

C28H31F3N4O3 — CID 90407957

IUPAC3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
InChIInChI=1S/C28H31F3N4O3/c1-18-5-6-23(32-26(36)20-11-19(16-33(2)3)12-22(13-20)28(29,30)31)15-24(18)21-14-25(27(37)34(4)17-21)35-7-9-38-10-8-35/h5-6,11-15,17H,7-10,16H2,1-4H3,(H,32,36)
InChIKeyPPRLBIWEKOHUSJ-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.53
Rot. Bonds6

About 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide

3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 90407957) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID90407957
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
InChIInChI=1S/C28H31F3N4O3/c1-18-5-6-23(32-26(36)20-11-19(16-33(2)3)12-22(13-20)28(29,30)31)15-24(18)21-14-25(27(37)34(4)17-21)35-7-9-38-10-8-35/h5-6,11-15,17H,7-10,16H2,1-4H3,(H,32,36)
InChIKeyPPRLBIWEKOHUSJ-UHFFFAOYSA-N
XLogP4.53
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide (CID 90407957) is 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is PPRLBIWEKOHUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-18-5-6-23(32-26(36)20-11-19(16-33(2)3)12-22(13-20)28(29,30)31)15-24(18)21-14-25(27(37)34(4)17-21)35-7-9-38-10-8-35/h5-6,11-15,17H,7-10,16H2,1-4H3,(H,32,36).
What are the key properties of 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide?
3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 528.58 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90407957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).