(2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine

C22H19F3N2O2S2 — CID 163980099

IUPAC(2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine
SMILESC=C(/C=C(\NCc1ccccn1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C22H19F3N2O2S2/c1-15(12-21(22(23,24)25)27-14-17-7-3-4-11-26-17)19-9-10-20(30-19)16-6-5-8-18(13-16)31(2,28)29/h3-13,27H,1,14H2,2H3/b21-12-
InChIKeySXPYLCYQDYDRRK-MTJSOVHGSA-N
MW464.53 g/mol
LogP5.46
Rot. Bonds7

About (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine

(2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine (PubChem CID 163980099) has the molecular formula C22H19F3N2O2S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine.

Molecular Properties

Compound Name(2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine
PubChem CID163980099
Molecular FormulaC22H19F3N2O2S2
Molecular Weight464.53 g/mol
Exact Mass464.08
IUPAC Name(2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine
SMILESC=C(/C=C(\NCc1ccccn1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C22H19F3N2O2S2/c1-15(12-21(22(23,24)25)27-14-17-7-3-4-11-26-17)19-9-10-20(30-19)16-6-5-8-18(13-16)31(2,28)29/h3-13,27H,1,14H2,2H3/b21-12-
InChIKeySXPYLCYQDYDRRK-MTJSOVHGSA-N
XLogP5.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine?
The IUPAC name of (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine (CID 163980099) is (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine.
What is the SMILES notation for (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine?
The canonical SMILES for (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine is C=C(/C=C(\NCc1ccccn1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine?
The InChIKey is SXPYLCYQDYDRRK-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H19F3N2O2S2/c1-15(12-21(22(23,24)25)27-14-17-7-3-4-11-26-17)19-9-10-20(30-19)16-6-5-8-18(13-16)31(2,28)29/h3-13,27H,1,14H2,2H3/b21-12-.
What are the key properties of (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine?
(2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine has a molecular weight of 464.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)penta-2,4-dien-2-amine is sourced from PubChem (CID 163980099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).