ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid

C21H21F3N4O3 — CID 144826421

IUPACethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid
SMILESC=C/C(C(=O)O)=C(\C=C)C(=O)NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1.CC
InChIInChI=1S/C19H15F3N4O3.C2H6/c1-3-13(14(4-2)17(28)29)16(27)24-8-11-5-6-23-15(7-11)12-9-25-18(26-10-12)19(20,21)22;1-2/h3-7,9-10H,1-2,8H2,(H,24,27)(H,28,29);1-2H3/b14-13-;
InChIKeyFQXBZWWEAOTYJV-HPWRNOGASA-N
MW434.42 g/mol
LogP3.95
Rot. Bonds7

About ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid

ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid (PubChem CID 144826421) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Nameethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid
PubChem CID144826421
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Nameethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid
SMILESC=C/C(C(=O)O)=C(\C=C)C(=O)NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1.CC
InChIInChI=1S/C19H15F3N4O3.C2H6/c1-3-13(14(4-2)17(28)29)16(27)24-8-11-5-6-23-15(7-11)12-9-25-18(26-10-12)19(20,21)22;1-2/h3-7,9-10H,1-2,8H2,(H,24,27)(H,28,29);1-2H3/b14-13-;
InChIKeyFQXBZWWEAOTYJV-HPWRNOGASA-N
XLogP3.95
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid?
The IUPAC name of ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid (CID 144826421) is ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid.
What is the SMILES notation for ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid?
The canonical SMILES for ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid is C=C/C(C(=O)O)=C(\C=C)C(=O)NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1.CC.
What is the InChIKey of ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid?
The InChIKey is FQXBZWWEAOTYJV-HPWRNOGASA-N. The full InChI is InChI=1S/C19H15F3N4O3.C2H6/c1-3-13(14(4-2)17(28)29)16(27)24-8-11-5-6-23-15(7-11)12-9-25-18(26-10-12)19(20,21)22;1-2/h3-7,9-10H,1-2,8H2,(H,24,27)(H,28,29);1-2H3/b14-13-;.
What are the key properties of ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid?
ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid has a molecular weight of 434.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid is sourced from PubChem (CID 144826421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).