(E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

C22H20ClF3N2O2 — CID 56508527

IUPAC(E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESO=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1cc(Cl)ccc1C(=O)N1CCCCC1
InChIInChI=1S/C22H20ClF3N2O2/c23-16-9-10-17(21(30)28-11-5-2-6-12-28)19(13-16)27-20(29)14-18(22(24,25)26)15-7-3-1-4-8-15/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,27,29)/b18-14+
InChIKeyLQJRVNJZYQPXMK-NBVRZTHBSA-N
MW436.86 g/mol
LogP5.55
Rot. Bonds4

About (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

(E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (PubChem CID 56508527) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
PubChem CID56508527
Molecular FormulaC22H20ClF3N2O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name(E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESO=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1cc(Cl)ccc1C(=O)N1CCCCC1
InChIInChI=1S/C22H20ClF3N2O2/c23-16-9-10-17(21(30)28-11-5-2-6-12-28)19(13-16)27-20(29)14-18(22(24,25)26)15-7-3-1-4-8-15/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,27,29)/b18-14+
InChIKeyLQJRVNJZYQPXMK-NBVRZTHBSA-N
XLogP5.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 55.55
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

(E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56508385
3-amino-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]propanamide
CID 119283029
3-(2,4-dichlorophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1318837
3-amino-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119283028
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 55727828
N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 8868793
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 51147954
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
2-(4-chlorophenyl)sulfanyl-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 112760310

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (CID 56508527) is (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is O=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1cc(Cl)ccc1C(=O)N1CCCCC1.
What is the InChIKey of (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The InChIKey is LQJRVNJZYQPXMK-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c23-16-9-10-17(21(30)28-11-5-2-6-12-28)19(13-16)27-20(29)14-18(22(24,25)26)15-7-3-1-4-8-15/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,27,29)/b18-14+.
What are the key properties of (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
(E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide has a molecular weight of 436.86 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is sourced from PubChem (CID 56508527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).