N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C22H29F3N2O2 — CID 56531034

IUPACN-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H29F3N2O2/c1-21(2,3)15-27(16-22(23,24)25)20(29)18-11-13-26(14-12-18)19(28)10-9-17-7-5-4-6-8-17/h4-10,18H,11-16H2,1-3H3/b10-9+
InChIKeyDTZNSIXSMHXSHC-MDZDMXLPSA-N
MW410.48 g/mol
LogP4.38
Rot. Bonds5

About N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 56531034) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID56531034
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC NameN-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H29F3N2O2/c1-21(2,3)15-27(16-22(23,24)25)20(29)18-11-13-26(14-12-18)19(28)10-9-17-7-5-4-6-8-17/h4-10,18H,11-16H2,1-3H3/b10-9+
InChIKeyDTZNSIXSMHXSHC-MDZDMXLPSA-N
XLogP4.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(cyanomethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47090845
(E)-N-(2,2-dimethylpropyl)-3-phenyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531150
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
1-(2,4-difluorobenzoyl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 56531234
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
N-cyclopropyl-N-(1-cyclopropylethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47026013
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693660
methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78878024
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26355855

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 56531034) is N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CC(C)(C)CN(CC(F)(F)F)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is DTZNSIXSMHXSHC-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-21(2,3)15-27(16-22(23,24)25)20(29)18-11-13-26(14-12-18)19(28)10-9-17-7-5-4-6-8-17/h4-10,18H,11-16H2,1-3H3/b10-9+.
What are the key properties of N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 56531034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).