N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide

C20H18F6N2OS — CID 89331814

IUPACN,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide
SMILESC=C(/C=C(/c1ccc(C(=O)N(C)C)s1)N(C)c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C20H18F6N2OS/c1-12(19(21,22)23)10-15(16-8-9-17(30-16)18(29)27(2)3)28(4)14-7-5-6-13(11-14)20(24,25)26/h5-11H,1H2,2-4H3/b15-10-
InChIKeyWBLYNDNBGHKGKX-GDNBJRDFSA-N
MW448.43 g/mol
LogP6.06
Rot. Bonds5

About N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide

N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide (PubChem CID 89331814) has the molecular formula C20H18F6N2OS and a molecular weight of 448.43 g/mol. Its IUPAC name is N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide
PubChem CID89331814
Molecular FormulaC20H18F6N2OS
Molecular Weight448.43 g/mol
Exact Mass448.10
IUPAC NameN,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide
SMILESC=C(/C=C(/c1ccc(C(=O)N(C)C)s1)N(C)c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C20H18F6N2OS/c1-12(19(21,22)23)10-15(16-8-9-17(30-16)18(29)27(2)3)28(4)14-7-5-6-13(11-14)20(24,25)26/h5-11H,1H2,2-4H3/b15-10-
InChIKeyWBLYNDNBGHKGKX-GDNBJRDFSA-N
XLogP6.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1475846
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
N-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide
CID 15997027
N,2-dimethyl-N-[2-[methyl-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 118041352
N-methyl-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22245166
5-bromo-N-methyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 70483864
N-methyl-N-[3-(trifluoromethyl)phenyl]formamide
CID 162541615
N-methyl-N-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 6623807
(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 155125622
4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide
CID 46256947
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602672

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide?
The IUPAC name of N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide (CID 89331814) is N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide is C=C(/C=C(/c1ccc(C(=O)N(C)C)s1)N(C)c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide?
The InChIKey is WBLYNDNBGHKGKX-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H18F6N2OS/c1-12(19(21,22)23)10-15(16-8-9-17(30-16)18(29)27(2)3)28(4)14-7-5-6-13(11-14)20(24,25)26/h5-11H,1H2,2-4H3/b15-10-.
What are the key properties of N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide?
N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide has a molecular weight of 448.43 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[(1Z)-1-[N-methyl-3-(trifluoromethyl)anilino]-3-(trifluoromethyl)buta-1,3-dienyl]thiophene-2-carboxamide is sourced from PubChem (CID 89331814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).