4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide

C24H23F3N4O3S — CID 134817249

IUPAC4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1
InChIInChI=1S/C24H23F3N4O3S/c25-24(26,27)17-3-10-22(30-14-17)31-18-4-8-20(9-5-18)35(33,34)19-6-1-15(2-7-19)16-11-12-29-21(13-16)23(28)32/h1-3,6-7,10-14,18,20H,4-5,8-9H2,(H2,28,32)(H,30,31)
InChIKeyCNOZLNNAVQPFBD-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.46
Rot. Bonds6

About 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide

4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide (PubChem CID 134817249) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide
PubChem CID134817249
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1
InChIInChI=1S/C24H23F3N4O3S/c25-24(26,27)17-3-10-22(30-14-17)31-18-4-8-20(9-5-18)35(33,34)19-6-1-15(2-7-19)16-11-12-29-21(13-16)23(28)32/h1-3,6-7,10-14,18,20H,4-5,8-9H2,(H2,28,32)(H,30,31)
InChIKeyCNOZLNNAVQPFBD-UHFFFAOYSA-N
XLogP4.46
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide (CID 134817249) is 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide is NC(=O)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1.
What is the InChIKey of 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide?
The InChIKey is CNOZLNNAVQPFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c25-24(26,27)17-3-10-22(30-14-17)31-18-4-8-20(9-5-18)35(33,34)19-6-1-15(2-7-19)16-11-12-29-21(13-16)23(28)32/h1-3,6-7,10-14,18,20H,4-5,8-9H2,(H2,28,32)(H,30,31).
What are the key properties of 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide?
4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 134817249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).