(4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide

C17H21F3N2O3 — CID 124844398

IUPAC(4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESCC1(C)CN(C(=O)NCc2cccc3c2OCO3)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C17H21F3N2O3/c1-16(2)9-22(7-6-13(16)17(18,19)20)15(23)21-8-11-4-3-5-12-14(11)25-10-24-12/h3-5,13H,6-10H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyGFQDJTZTZSETFH-ZDUSSCGKSA-N
MW358.36 g/mol
LogP3.54
Rot. Bonds2

About (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide

(4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 124844398) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID124844398
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name(4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESCC1(C)CN(C(=O)NCc2cccc3c2OCO3)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C17H21F3N2O3/c1-16(2)9-22(7-6-13(16)17(18,19)20)15(23)21-8-11-4-3-5-12-14(11)25-10-24-12/h3-5,13H,6-10H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyGFQDJTZTZSETFH-ZDUSSCGKSA-N
XLogP3.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide (CID 124844398) is (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide is CC1(C)CN(C(=O)NCc2cccc3c2OCO3)CC[C@@H]1C(F)(F)F.
What is the InChIKey of (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is GFQDJTZTZSETFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-16(2)9-22(7-6-13(16)17(18,19)20)15(23)21-8-11-4-3-5-12-14(11)25-10-24-12/h3-5,13H,6-10H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide?
(4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 358.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 124844398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).