N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide

C18H25F3N2O2S — CID 88543008

IUPACN-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
SMILESC=C(/C=C(\N(C)C)C(F)(F)F)c1ccc(C(=O)N(CCO)CCCC)s1
InChIInChI=1S/C18H25F3N2O2S/c1-5-6-9-23(10-11-24)17(25)15-8-7-14(26-15)13(2)12-16(22(3)4)18(19,20)21/h7-8,12,24H,2,5-6,9-11H2,1,3-4H3/b16-12-
InChIKeyIBGPMUPNIVYURF-VBKFSLOCSA-N
MW390.47 g/mol
LogP4.00
Rot. Bonds9

About N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide

N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide (PubChem CID 88543008) has the molecular formula C18H25F3N2O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
PubChem CID88543008
Molecular FormulaC18H25F3N2O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC NameN-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
SMILESC=C(/C=C(\N(C)C)C(F)(F)F)c1ccc(C(=O)N(CCO)CCCC)s1
InChIInChI=1S/C18H25F3N2O2S/c1-5-6-9-23(10-11-24)17(25)15-8-7-14(26-15)13(2)12-16(22(3)4)18(19,20)21/h7-8,12,24H,2,5-6,9-11H2,1,3-4H3/b16-12-
InChIKeyIBGPMUPNIVYURF-VBKFSLOCSA-N
XLogP4.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
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-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide?
The IUPAC name of N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide (CID 88543008) is N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide?
The canonical SMILES for N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide is C=C(/C=C(\N(C)C)C(F)(F)F)c1ccc(C(=O)N(CCO)CCCC)s1.
What is the InChIKey of N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide?
The InChIKey is IBGPMUPNIVYURF-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H25F3N2O2S/c1-5-6-9-23(10-11-24)17(25)15-8-7-14(26-15)13(2)12-16(22(3)4)18(19,20)21/h7-8,12,24H,2,5-6,9-11H2,1,3-4H3/b16-12-.
What are the key properties of N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide?
N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(3Z)-4-(dimethylamino)-5,5,5-trifluoropenta-1,3-dien-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 88543008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).