(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide

C20H18ClF3N2O — CID 16557729

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1N1CCCC1
InChIInChI=1S/C20H18ClF3N2O/c21-16-9-7-14(13-15(16)20(22,23)24)8-10-19(27)25-17-5-1-2-6-18(17)26-11-3-4-12-26/h1-2,5-10,13H,3-4,11-12H2,(H,25,27)/b10-8+
InChIKeyZFXFJIDMPFCRDW-CSKARUKUSA-N
MW394.82 g/mol
LogP5.61
Rot. Bonds4

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 16557729) has the molecular formula C20H18ClF3N2O and a molecular weight of 394.82 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID16557729
Molecular FormulaC20H18ClF3N2O
Molecular Weight394.82 g/mol
Exact Mass394.11
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1N1CCCC1
InChIInChI=1S/C20H18ClF3N2O/c21-16-9-7-14(13-15(16)20(22,23)24)8-10-19(27)25-17-5-1-2-6-18(17)26-11-3-4-12-26/h1-2,5-10,13H,3-4,11-12H2,(H,25,27)/b10-8+
InChIKeyZFXFJIDMPFCRDW-CSKARUKUSA-N
XLogP5.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.82
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 1302629
(E)-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 18227019
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-piperidin-1-ylprop-2-enamide
CID 9271811
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 71964937
(E)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 26520222
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
N-cyclopropyl-4-[(E)-3-oxo-3-(2-piperidin-1-ylanilino)prop-1-enyl]benzamide
CID 46604384
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 74853242

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 16557729) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1N1CCCC1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is ZFXFJIDMPFCRDW-CSKARUKUSA-N. The full InChI is InChI=1S/C20H18ClF3N2O/c21-16-9-7-14(13-15(16)20(22,23)24)8-10-19(27)25-17-5-1-2-6-18(17)26-11-3-4-12-26/h1-2,5-10,13H,3-4,11-12H2,(H,25,27)/b10-8+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 394.82 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 16557729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).