(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine

C22H17F6N3O2S2 — CID 59633200

IUPAC(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine
SMILESCc1cc(-c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3C(F)(F)F)s2)cnc1S(C)(=O)=O
InChIInChI=1S/C22H17F6N3O2S2/c1-12-9-13(11-30-20(12)35(2,32)33)17-7-8-18(34-17)16(10-19(29)22(26,27)28)31-15-6-4-3-5-14(15)21(23,24)25/h3-11H,29H2,1-2H3/b19-10-,31-16+
InChIKeyGPPRBNDCFYZKDI-WPNPQNSKSA-N
MW533.52 g/mol
LogP6.07
Rot. Bonds5

About (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine

(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine (PubChem CID 59633200) has the molecular formula C22H17F6N3O2S2 and a molecular weight of 533.52 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine
PubChem CID59633200
Molecular FormulaC22H17F6N3O2S2
Molecular Weight533.52 g/mol
Exact Mass533.07
IUPAC Name(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine
SMILESCc1cc(-c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3C(F)(F)F)s2)cnc1S(C)(=O)=O
InChIInChI=1S/C22H17F6N3O2S2/c1-12-9-13(11-30-20(12)35(2,32)33)17-7-8-18(34-17)16(10-19(29)22(26,27)28)31-15-6-4-3-5-14(15)21(23,24)25/h3-11H,29H2,1-2H3/b19-10-,31-16+
InChIKeyGPPRBNDCFYZKDI-WPNPQNSKSA-N
XLogP6.07
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59633082
3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol
CID 173499578
[2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate
CID 59632679
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine
CID 59633163
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
CID 59632878
(Z)-1,1,1-trifluoro-4-[2-[furan-2-ylmethyl(methyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59632035
3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
CID 91579895
2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanimidamide
CID 15738788
4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine
CID 173499532
4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide
CID 68879526
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine?
The IUPAC name of (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine (CID 59633200) is (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine is Cc1cc(-c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3C(F)(F)F)s2)cnc1S(C)(=O)=O.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine?
The InChIKey is GPPRBNDCFYZKDI-WPNPQNSKSA-N. The full InChI is InChI=1S/C22H17F6N3O2S2/c1-12-9-13(11-30-20(12)35(2,32)33)17-7-8-18(34-17)16(10-19(29)22(26,27)28)31-15-6-4-3-5-14(15)21(23,24)25/h3-11H,29H2,1-2H3/b19-10-,31-16+.
What are the key properties of (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine?
(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine has a molecular weight of 533.52 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine is sourced from PubChem (CID 59633200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).