N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

C17H19F3N2O2 — CID 155937668

IUPACN-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESC=CC(=O)NCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H19F3N2O2/c1-2-15(23)21-7-8-22-16(24)13-9-12(10-13)11-3-5-14(6-4-11)17(18,19)20/h2-6,12-13H,1,7-10H2,(H,21,23)(H,22,24)
InChIKeyBXSQQZNZHOAYTC-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.62
Rot. Bonds6

About N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 155937668) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
PubChem CID155937668
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC NameN-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESC=CC(=O)NCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H19F3N2O2/c1-2-15(23)21-7-8-22-16(24)13-9-12(10-13)11-3-5-14(6-4-11)17(18,19)20/h2-6,12-13H,1,7-10H2,(H,21,23)(H,22,24)
InChIKeyBXSQQZNZHOAYTC-UHFFFAOYSA-N
XLogP2.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R)-9-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 98405028
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
(2R)-N-propyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 130471039
N-[[3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl]hydroxylamine
CID 139610708
N-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 154868569
N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]prop-2-enamide
CID 139018855
N-[2-oxo-2-[[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]ethyl]prop-2-enamide
CID 166411468
4-[[[3-(4-fluorophenyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 136558020
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
1-[(3R)-3,4-dimethylcyclopentyl]-4-(trifluoromethyl)benzene
CID 118423626
N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
CID 135214795
5-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 156800900

Frequently Asked Questions

What is the IUPAC name of N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (CID 155937668) is N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is C=CC(=O)NCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is BXSQQZNZHOAYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-2-15(23)21-7-8-22-16(24)13-9-12(10-13)11-3-5-14(6-4-11)17(18,19)20/h2-6,12-13H,1,7-10H2,(H,21,23)(H,22,24).
What are the key properties of N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(prop-2-enoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 155937668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).