N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide

C32H39F3N4O3 — CID 129072603

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide
SMILESCCC1CC(Nc2cc(-c3ccc(CNCC(F)(F)F)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CCO1
InChIInChI=1S/C32H39F3N4O3/c1-5-26-15-25(10-11-42-26)39-29-14-24(23-8-6-22(7-9-23)16-36-18-32(33,34)35)13-27(21(29)4)30(40)37-17-28-19(2)12-20(3)38-31(28)41/h6-9,12-14,25-26,36,39H,5,10-11,15-18H2,1-4H3,(H,37,40)(H,38,41)
InChIKeyJLPCWYQTBONZRC-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.92
Rot. Bonds10

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide (PubChem CID 129072603) has the molecular formula C32H39F3N4O3 and a molecular weight of 584.68 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide
PubChem CID129072603
Molecular FormulaC32H39F3N4O3
Molecular Weight584.68 g/mol
Exact Mass584.30
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide
SMILESCCC1CC(Nc2cc(-c3ccc(CNCC(F)(F)F)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CCO1
InChIInChI=1S/C32H39F3N4O3/c1-5-26-15-25(10-11-42-26)39-29-14-24(23-8-6-22(7-9-23)16-36-18-32(33,34)35)13-27(21(29)4)30(40)37-17-28-19(2)12-20(3)38-31(28)41/h6-9,12-14,25-26,36,39H,5,10-11,15-18H2,1-4H3,(H,37,40)(H,38,41)
InChIKeyJLPCWYQTBONZRC-UHFFFAOYSA-N
XLogP5.92
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]benzamide
CID 121375295
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide
CID 177372449
5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 135280497
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 135280082
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 135280047
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide
CID 170420540
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 70874912
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-methylbenzamide
CID 70874928
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-[oxan-4-yl(1,1,2,2,2-pentadeuterioethyl)amino]benzamide
CID 71465172
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872340

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide (CID 129072603) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide is CCC1CC(Nc2cc(-c3ccc(CNCC(F)(F)F)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CCO1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide?
The InChIKey is JLPCWYQTBONZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O3/c1-5-26-15-25(10-11-42-26)39-29-14-24(23-8-6-22(7-9-23)16-36-18-32(33,34)35)13-27(21(29)4)30(40)37-17-28-19(2)12-20(3)38-31(28)41/h6-9,12-14,25-26,36,39H,5,10-11,15-18H2,1-4H3,(H,37,40)(H,38,41).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide has a molecular weight of 584.68 g/mol, XLogP of 5.92, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 129072603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).