(4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide

C17H28F3N3O — CID 99826231

IUPAC(4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESC=CCN1CCC(NC(=O)N2CC[C@H](C(F)(F)F)C(C)(C)C2)CC1
InChIInChI=1S/C17H28F3N3O/c1-4-8-22-9-5-13(6-10-22)21-15(24)23-11-7-14(17(18,19)20)16(2,3)12-23/h4,13-14H,1,5-12H2,2-3H3,(H,21,24)/t14-/m0/s1
InChIKeyZWJIQEZVMFXLRZ-AWEZNQCLSA-N
MW347.43 g/mol
LogP3.26
Rot. Bonds3

About (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide

(4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 99826231) has the molecular formula C17H28F3N3O and a molecular weight of 347.43 g/mol. Its IUPAC name is (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID99826231
Molecular FormulaC17H28F3N3O
Molecular Weight347.43 g/mol
Exact Mass347.22
IUPAC Name(4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESC=CCN1CCC(NC(=O)N2CC[C@H](C(F)(F)F)C(C)(C)C2)CC1
InChIInChI=1S/C17H28F3N3O/c1-4-8-22-9-5-13(6-10-22)21-15(24)23-11-7-14(17(18,19)20)16(2,3)12-23/h4,13-14H,1,5-12H2,2-3H3,(H,21,24)/t14-/m0/s1
InChIKeyZWJIQEZVMFXLRZ-AWEZNQCLSA-N
XLogP3.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 124726575
2-[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-N-(oxan-4-yl)acetamide
CID 124844909
2,2-dimethyl-N-(1-propylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044392
2,2-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044269
N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044260
(3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 124739551
(2S)-2-amino-N-(1-prop-2-enylpiperidin-4-yl)butanamide
CID 119879124
N-(1-ethylsulfonylpiperidin-4-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044254
1-(2-hydroxyethyl)-3-(1-prop-2-enylpiperidin-4-yl)-1-propylurea
CID 111106533
3,5-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)benzamide
CID 75538560
(4S)-3,3-dimethyl-N-(2-thiophen-2-ylethyl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 124855638
(2R)-N-tert-butyl-2-[(1-prop-2-enylpiperidin-4-yl)carbamoylamino]propanamide
CID 95759967

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide (CID 99826231) is (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide is C=CCN1CCC(NC(=O)N2CC[C@H](C(F)(F)F)C(C)(C)C2)CC1.
What is the InChIKey of (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is ZWJIQEZVMFXLRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28F3N3O/c1-4-8-22-9-5-13(6-10-22)21-15(24)23-11-7-14(17(18,19)20)16(2,3)12-23/h4,13-14H,1,5-12H2,2-3H3,(H,21,24)/t14-/m0/s1.
What are the key properties of (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide?
(4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 347.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 99826231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).