1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide

C25H30F3N3O2 — CID 159840108

IUPAC1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide
SMILESCN(C)CCCC(=O)CC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H30F3N3O2/c1-31(2)15-5-6-20(32)16-24(13-14-24)23(33)29-17-18-9-11-19(12-10-18)30-22-8-4-3-7-21(22)25(26,27)28/h3-4,7-12,30H,5-6,13-17H2,1-2H3,(H,29,33)
InChIKeyNOOMFIZSBYBKIP-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.15
Rot. Bonds11

About 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide

1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 159840108) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID159840108
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide
SMILESCN(C)CCCC(=O)CC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H30F3N3O2/c1-31(2)15-5-6-20(32)16-24(13-14-24)23(33)29-17-18-9-11-19(12-10-18)30-22-8-4-3-7-21(22)25(26,27)28/h3-4,7-12,30H,5-6,13-17H2,1-2H3,(H,29,33)
InChIKeyNOOMFIZSBYBKIP-UHFFFAOYSA-N
XLogP5.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxetane-3-carboxamide
CID 59496251
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane
CID 160911892
3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91114682
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 159621061
(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 158445349
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide;methane
CID 161011806
3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 90880083
3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91586829
3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91538661
3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91428577
(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide
CID 159915347

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide (CID 159840108) is 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide is CN(C)CCCC(=O)CC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is NOOMFIZSBYBKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-31(2)15-5-6-20(32)16-24(13-14-24)23(33)29-17-18-9-11-19(12-10-18)30-22-8-4-3-7-21(22)25(26,27)28/h3-4,7-12,30H,5-6,13-17H2,1-2H3,(H,29,33).
What are the key properties of 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide?
1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-2-oxopentyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159840108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).