(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide

C22H14F4N2OS — CID 139346486

IUPAC(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)cc2c1Nc1ccccc1S2
InChIInChI=1S/C22H14F4N2OS/c23-15-8-5-13(6-9-15)7-10-20(29)27-17-11-14(22(24,25)26)12-19-21(17)28-16-3-1-2-4-18(16)30-19/h1-12,28H,(H,27,29)/b10-7+
InChIKeyDQWJRPRIFRYKNH-JXMROGBWSA-N
MW430.43 g/mol
LogP6.70
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide (PubChem CID 139346486) has the molecular formula C22H14F4N2OS and a molecular weight of 430.43 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide
PubChem CID139346486
Molecular FormulaC22H14F4N2OS
Molecular Weight430.43 g/mol
Exact Mass430.08
IUPAC Name(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)cc2c1Nc1ccccc1S2
InChIInChI=1S/C22H14F4N2OS/c23-15-8-5-13(6-9-15)7-10-20(29)27-17-11-14(22(24,25)26)12-19-21(17)28-16-3-1-2-4-18(16)30-19/h1-12,28H,(H,27,29)/b10-7+
InChIKeyDQWJRPRIFRYKNH-JXMROGBWSA-N
XLogP6.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
N-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 875066
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
N-(2-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 874967
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
3-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4105329
(E)-3-(4-fluorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933380
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
(E)-3-(4-fluorophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 844863

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide (CID 139346486) is (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)cc2c1Nc1ccccc1S2.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide?
The InChIKey is DQWJRPRIFRYKNH-JXMROGBWSA-N. The full InChI is InChI=1S/C22H14F4N2OS/c23-15-8-5-13(6-9-15)7-10-20(29)27-17-11-14(22(24,25)26)12-19-21(17)28-16-3-1-2-4-18(16)30-19/h1-12,28H,(H,27,29)/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide has a molecular weight of 430.43 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]prop-2-enamide is sourced from PubChem (CID 139346486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).