(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide

C18H21F3N2O2 — CID 108934358

IUPAC(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
SMILESC/C(=C\C(=O)NCc1ccccc1NC(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C18H21F3N2O2/c1-12(13-6-2-3-7-13)10-16(24)22-11-14-8-4-5-9-15(14)23-17(25)18(19,20)21/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,22,24)(H,23,25)/b12-10+
InChIKeyBBZPZDHOVGOZHB-ZRDIBKRKSA-N
MW354.37 g/mol
LogP3.94
Rot. Bonds5

About (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide

(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide (PubChem CID 108934358) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
PubChem CID108934358
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
SMILESC/C(=C\C(=O)NCc1ccccc1NC(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C18H21F3N2O2/c1-12(13-6-2-3-7-13)10-16(24)22-11-14-8-4-5-9-15(14)23-17(25)18(19,20)21/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,22,24)(H,23,25)/b12-10+
InChIKeyBBZPZDHOVGOZHB-ZRDIBKRKSA-N
XLogP3.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108934336
(E)-3,4-dimethyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pent-2-enamide
CID 108934362
(E)-3-cyclohexyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934348
tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918263
(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide
CID 108923827
N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
CID 108934228
(E)-4-methyl-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
CID 108934341
(E)-4,4-dimethyl-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
CID 108934343
N-[2-[[[2-(4-bromophenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108934266
3-cyclopropyl-N'-[2-(trifluoromethyl)phenyl]but-2-enehydrazide
CID 71889641
3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108934154
N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]thiophene-2-carboxamide
CID 108934166

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide?
The IUPAC name of (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide (CID 108934358) is (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide.
What is the SMILES notation for (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide?
The canonical SMILES for (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide is C/C(=C\C(=O)NCc1ccccc1NC(=O)C(F)(F)F)C1CCCC1.
What is the InChIKey of (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide?
The InChIKey is BBZPZDHOVGOZHB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-12(13-6-2-3-7-13)10-16(24)22-11-14-8-4-5-9-15(14)23-17(25)18(19,20)21/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,22,24)(H,23,25)/b12-10+.
What are the key properties of (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide?
(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide has a molecular weight of 354.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide is sourced from PubChem (CID 108934358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).