(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide

C18H14ClF3N2O2 — CID 108934715

IUPAC(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O2/c19-14-7-4-12(5-8-14)6-9-16(25)23-11-13-2-1-3-15(10-13)24-17(26)18(20,21)22/h1-10H,11H2,(H,23,25)(H,24,26)/b9-6+
InChIKeyDSHJBVDBTYZQRC-RMKNXTFCSA-N
MW382.77 g/mol
LogP4.17
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide (PubChem CID 108934715) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
PubChem CID108934715
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O2/c19-14-7-4-12(5-8-14)6-9-16(25)23-11-13-2-1-3-15(10-13)24-17(26)18(20,21)22/h1-10H,11H2,(H,23,25)(H,24,26)/b9-6+
InChIKeyDSHJBVDBTYZQRC-RMKNXTFCSA-N
XLogP4.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.17
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

(E)-3-(4-methylphenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934709
3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
CID 76990323
tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921493
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
(E)-3-(4-acetamidophenyl)-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 51333626
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
(E)-3-(4-fluorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933380
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 39572660
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903196
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide (CID 108934715) is (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCc1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide?
The InChIKey is DSHJBVDBTYZQRC-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c19-14-7-4-12(5-8-14)6-9-16(25)23-11-13-2-1-3-15(10-13)24-17(26)18(20,21)22/h1-10H,11H2,(H,23,25)(H,24,26)/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide has a molecular weight of 382.77 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 108934715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).