3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C20H20F3N3O3 — CID 45232169

IUPAC3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCCC(Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)13-3-1-4-14(9-13)25-19(27)26-8-2-5-16(11-26)24-15-6-7-17-18(10-15)29-12-28-17/h1,3-4,6-7,9-10,16,24H,2,5,8,11-12H2,(H,25,27)
InChIKeyRSDIOHLTFYKDAR-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.54
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 45232169) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID45232169
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCCC(Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)13-3-1-4-14(9-13)25-19(27)26-8-2-5-16(11-26)24-15-6-7-17-18(10-15)29-12-28-17/h1,3-4,6-7,9-10,16,24H,2,5,8,11-12H2,(H,25,27)
InChIKeyRSDIOHLTFYKDAR-UHFFFAOYSA-N
XLogP4.54
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121069705
2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 146567789
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 70765081

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 45232169) is 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCCC(Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is RSDIOHLTFYKDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)13-3-1-4-14(9-13)25-19(27)26-8-2-5-16(11-26)24-15-6-7-17-18(10-15)29-12-28-17/h1,3-4,6-7,9-10,16,24H,2,5,8,11-12H2,(H,25,27).
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 45232169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).