3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide

C33H40F3N4O3- — CID 118255943

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(C(=O)NCC2=C3CCCCCC3=C(C)CN2[O-])c1C)C1CCOCC1
InChIInChI=1S/C33H40F3N4O3/c1-4-39(25-12-14-43-15-13-25)29-17-24(23-10-11-31(37-18-23)33(34,35)36)16-28(22(29)3)32(41)38-19-30-27-9-7-5-6-8-26(27)21(2)20-40(30)42/h10-11,16-18,25H,4-9,12-15,19-20H2,1-3H3,(H,38,41)/q-1
InChIKeyLIAKFEQBUOCLOR-UHFFFAOYSA-N
MW597.70 g/mol
LogP7.16
Rot. Bonds7

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 118255943) has the molecular formula C33H40F3N4O3- and a molecular weight of 597.70 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID118255943
Molecular FormulaC33H40F3N4O3-
Molecular Weight597.70 g/mol
Exact Mass597.31
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(C(=O)NCC2=C3CCCCCC3=C(C)CN2[O-])c1C)C1CCOCC1
InChIInChI=1S/C33H40F3N4O3/c1-4-39(25-12-14-43-15-13-25)29-17-24(23-10-11-31(37-18-23)33(34,35)36)16-28(22(29)3)32(41)38-19-30-27-9-7-5-6-8-26(27)21(2)20-40(30)42/h10-11,16-18,25H,4-9,12-15,19-20H2,1-3H3,(H,38,41)/q-1
InChIKeyLIAKFEQBUOCLOR-UHFFFAOYSA-N
XLogP7.16
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide with MolForge

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Related Compounds

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 118255989
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]benzamide
CID 90143771
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
CID 156626813
3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide
CID 118413495
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-[6-[(3-oxomorpholin-4-yl)methyl]-3-pyridinyl]benzamide
CID 139513509
3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide
CID 118255923
5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 86288041
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118255925
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118256009
N-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 76902142

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide (CID 118255943) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide is CCN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(C(=O)NCC2=C3CCCCCC3=C(C)CN2[O-])c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is LIAKFEQBUOCLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N4O3/c1-4-39(25-12-14-43-15-13-25)29-17-24(23-10-11-31(37-18-23)33(34,35)36)16-28(22(29)3)32(41)38-19-30-27-9-7-5-6-8-26(27)21(2)20-40(30)42/h10-11,16-18,25H,4-9,12-15,19-20H2,1-3H3,(H,38,41)/q-1.
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide?
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 597.70 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxido-3,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 118255943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).