N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide

C25H29F4N3O3 — CID 139208336

IUPACN-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3ccc(CN(C)C)c(C(F)(F)F)c3)c(F)c2)CNC1=O
InChIInChI=1S/C25H29F4N3O3/c1-4-35-22-10-18(13-30-24(22)34)15-5-6-16(21(26)9-15)11-23(33)31-19-8-7-17(14-32(2)3)20(12-19)25(27,28)29/h5-9,12,18,22H,4,10-11,13-14H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyHIHKXTBYDLKFQO-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.10
Rot. Bonds8

About N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide

N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide (PubChem CID 139208336) has the molecular formula C25H29F4N3O3 and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide
PubChem CID139208336
Molecular FormulaC25H29F4N3O3
Molecular Weight495.52 g/mol
Exact Mass495.21
IUPAC NameN-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3ccc(CN(C)C)c(C(F)(F)F)c3)c(F)c2)CNC1=O
InChIInChI=1S/C25H29F4N3O3/c1-4-35-22-10-18(13-30-24(22)34)15-5-6-16(21(26)9-15)11-23(33)31-19-8-7-17(14-32(2)3)20(12-19)25(27,28)29/h5-9,12,18,22H,4,10-11,13-14H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyHIHKXTBYDLKFQO-UHFFFAOYSA-N
XLogP4.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide with MolForge

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Related Compounds

N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 145965819
N-[4-(2-amino-2-methylpropyl)-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 145970527
2-methyl-N-(4-methyl-3-(morpholinomethyl)-5-(trifluoromethyl)phenyl)cyclohexanecarboxamide
CID 45484669
N-(2-fluoro-4-methyl-5-(morpholinomethyl)phenyl)-2-methylcyclohexanecarboxamide
CID 45484677
US9789100, Example 3
CID 139208322
US9789100, Example 16
CID 139208335
US9789100, Example 21
CID 139208339
US9789100, Example 23
CID 139208341
US9789100, Example 24
CID 139208342
US9789100, Example 25
CID 139208343
US9789100, Example 26
CID 139208344
US9789100, Example 32
CID 139208349

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide (CID 139208336) is N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide is CCOC1CC(c2ccc(CC(=O)Nc3ccc(CN(C)C)c(C(F)(F)F)c3)c(F)c2)CNC1=O.
What is the InChIKey of N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide?
The InChIKey is HIHKXTBYDLKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O3/c1-4-35-22-10-18(13-30-24(22)34)15-5-6-16(21(26)9-15)11-23(33)31-19-8-7-17(14-32(2)3)20(12-19)25(27,28)29/h5-9,12,18,22H,4,10-11,13-14H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide?
N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide has a molecular weight of 495.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 139208336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).