N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide

C18H25F3N4O — CID 139506440

IUPACN-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide
SMILESC=C/C=C(\C=C(/C)CNC(=O)C1CCCN1)C(/N)=C\C=C(/N)C(F)(F)F
InChIInChI=1S/C18H25F3N4O/c1-3-5-13(14(22)7-8-16(23)18(19,20)21)10-12(2)11-25-17(26)15-6-4-9-24-15/h3,5,7-8,10,15,24H,1,4,6,9,11,22-23H2,2H3,(H,25,26)/b12-10+,13-5+,14-7-,16-8-
InChIKeyAFTPOHBRUNAWOY-QEKSCMRCSA-N
MW370.42 g/mol
LogP2.16
Rot. Bonds7

About N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide

N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide (PubChem CID 139506440) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide
PubChem CID139506440
Molecular FormulaC18H25F3N4O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC NameN-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide
SMILESC=C/C=C(\C=C(/C)CNC(=O)C1CCCN1)C(/N)=C\C=C(/N)C(F)(F)F
InChIInChI=1S/C18H25F3N4O/c1-3-5-13(14(22)7-8-16(23)18(19,20)21)10-12(2)11-25-17(26)15-6-4-9-24-15/h3,5,7-8,10,15,24H,1,4,6,9,11,22-23H2,2H3,(H,25,26)/b12-10+,13-5+,14-7-,16-8-
InChIKeyAFTPOHBRUNAWOY-QEKSCMRCSA-N
XLogP2.16
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide (CID 139506440) is N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide is C=C/C=C(\C=C(/C)CNC(=O)C1CCCN1)C(/N)=C\C=C(/N)C(F)(F)F.
What is the InChIKey of N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide?
The InChIKey is AFTPOHBRUNAWOY-QEKSCMRCSA-N. The full InChI is InChI=1S/C18H25F3N4O/c1-3-5-13(14(22)7-8-16(23)18(19,20)21)10-12(2)11-25-17(26)15-6-4-9-24-15/h3,5,7-8,10,15,24H,1,4,6,9,11,22-23H2,2H3,(H,25,26)/b12-10+,13-5+,14-7-,16-8-.
What are the key properties of N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide?
N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139506440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).