(E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H22F4N4O2 — CID 143617568

IUPAC(E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCOCC2)cc(F)c1N
InChIInChI=1S/C21H22F4N4O2/c1-13-10-14(11-16(22)19(13)26)12-27-18(30)5-3-15-2-4-17(21(23,24)25)28-20(15)29-6-8-31-9-7-29/h2-5,10-11H,6-9,12,26H2,1H3,(H,27,30)/b5-3+
InChIKeyNQVIFNBCOZWAOW-HWKANZROSA-N
MW438.43 g/mol
LogP3.30
Rot. Bonds5

About (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 143617568) has the molecular formula C21H22F4N4O2 and a molecular weight of 438.43 g/mol. Its IUPAC name is (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID143617568
Molecular FormulaC21H22F4N4O2
Molecular Weight438.43 g/mol
Exact Mass438.17
IUPAC Name(E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCOCC2)cc(F)c1N
InChIInChI=1S/C21H22F4N4O2/c1-13-10-14(11-16(22)19(13)26)12-27-18(30)5-3-15-2-4-17(21(23,24)25)28-20(15)29-6-8-31-9-7-29/h2-5,10-11H,6-9,12,26H2,1H3,(H,27,30)/b5-3+
InChIKeyNQVIFNBCOZWAOW-HWKANZROSA-N
XLogP3.30
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 143617568) is (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCOCC2)cc(F)c1N.
What is the InChIKey of (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is NQVIFNBCOZWAOW-HWKANZROSA-N. The full InChI is InChI=1S/C21H22F4N4O2/c1-13-10-14(11-16(22)19(13)26)12-27-18(30)5-3-15-2-4-17(21(23,24)25)28-20(15)29-6-8-31-9-7-29/h2-5,10-11H,6-9,12,26H2,1H3,(H,27,30)/b5-3+.
What are the key properties of (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 438.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-amino-3-fluoro-5-methylphenyl)methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 143617568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).