N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide

C16H22F3N3O2S — CID 89153810

IUPACN-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(/C=C\C(N)NC(=O)C1=CCC(NS(=O)C(C)C)C=C1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O2S/c1-10(2)25(24)22-13-7-5-12(6-8-13)15(23)21-14(20)9-4-11(3)16(17,18)19/h4-7,9-10,13-14,22H,3,8,20H2,1-2H3,(H,21,23)/b9-4-
InChIKeyKXVOYDTYTHJVNE-WTKPLQERSA-N
MW377.43 g/mol
LogP1.98
Rot. Bonds7

About N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide

N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89153810) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide
PubChem CID89153810
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC NameN-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(/C=C\C(N)NC(=O)C1=CCC(NS(=O)C(C)C)C=C1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O2S/c1-10(2)25(24)22-13-7-5-12(6-8-13)15(23)21-14(20)9-4-11(3)16(17,18)19/h4-7,9-10,13-14,22H,3,8,20H2,1-2H3,(H,21,23)/b9-4-
InChIKeyKXVOYDTYTHJVNE-WTKPLQERSA-N
XLogP1.98
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide (CID 89153810) is N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide is C=C(/C=C\C(N)NC(=O)C1=CCC(NS(=O)C(C)C)C=C1)C(F)(F)F.
What is the InChIKey of N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KXVOYDTYTHJVNE-WTKPLQERSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-10(2)25(24)22-13-7-5-12(6-8-13)15(23)21-14(20)9-4-11(3)16(17,18)19/h4-7,9-10,13-14,22H,3,8,20H2,1-2H3,(H,21,23)/b9-4-.
What are the key properties of N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide?
N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 377.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89153810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).