2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide

C27H33F3N4O2 — CID 68518001

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
SMILESCN(C)C1CCN(CC(=O)N(c2ccccc2)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C27H33F3N4O2/c1-31(2)24-12-15-32(18-24)19-25(35)34(22-6-4-3-5-7-22)23-13-16-33(17-14-23)26(36)20-8-10-21(11-9-20)27(28,29)30/h3-11,23-24H,12-19H2,1-2H3
InChIKeyVDVCKUUMYWWBQV-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.98
Rot. Bonds6

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide (PubChem CID 68518001) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
PubChem CID68518001
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
SMILESCN(C)C1CCN(CC(=O)N(c2ccccc2)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C27H33F3N4O2/c1-31(2)24-12-15-32(18-24)19-25(35)34(22-6-4-3-5-7-22)23-13-16-33(17-14-23)26(36)20-8-10-21(11-9-20)27(28,29)30/h3-11,23-24H,12-19H2,1-2H3
InChIKeyVDVCKUUMYWWBQV-UHFFFAOYSA-N
XLogP3.98
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
CID 59404826
2-[4-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
CID 68516902
tert-butyl 4-[1-[2-oxo-2-(N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino)ethyl]tetrazol-5-yl]piperidine-1-carboxylate
CID 68518531
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110107956
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508793

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide (CID 68518001) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide is CN(C)C1CCN(CC(=O)N(c2ccccc2)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide?
The InChIKey is VDVCKUUMYWWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-31(2)24-12-15-32(18-24)19-25(35)34(22-6-4-3-5-7-22)23-13-16-33(17-14-23)26(36)20-8-10-21(11-9-20)27(28,29)30/h3-11,23-24H,12-19H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide?
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide has a molecular weight of 502.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-phenyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 68518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).