4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide

C23H27ClF3N3O4S — CID 78108377

IUPAC4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide
SMILESCC(CO)NC(=O)c1ccc(CN(C2CCCC(C(F)(F)F)C2)S(=O)(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C23H27ClF3N3O4S/c1-15(14-31)29-22(32)17-7-5-16(6-8-17)13-30(19-4-2-3-18(11-19)23(25,26)27)35(33,34)20-9-10-21(24)28-12-20/h5-10,12,15,18-19,31H,2-4,11,13-14H2,1H3,(H,29,32)
InChIKeyXBJQXBZNHOABIT-UHFFFAOYSA-N
MW534.00 g/mol
LogP4.16
Rot. Bonds8

About 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide

4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide (PubChem CID 78108377) has the molecular formula C23H27ClF3N3O4S and a molecular weight of 534.00 g/mol. Its IUPAC name is 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide
PubChem CID78108377
Molecular FormulaC23H27ClF3N3O4S
Molecular Weight534.00 g/mol
Exact Mass533.14
IUPAC Name4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide
SMILESCC(CO)NC(=O)c1ccc(CN(C2CCCC(C(F)(F)F)C2)S(=O)(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C23H27ClF3N3O4S/c1-15(14-31)29-22(32)17-7-5-16(6-8-17)13-30(19-4-2-3-18(11-19)23(25,26)27)35(33,34)20-9-10-21(24)28-12-20/h5-10,12,15,18-19,31H,2-4,11,13-14H2,1H3,(H,29,32)
InChIKeyXBJQXBZNHOABIT-UHFFFAOYSA-N
XLogP4.16
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide?
The IUPAC name of 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide (CID 78108377) is 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide?
The canonical SMILES for 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide is CC(CO)NC(=O)c1ccc(CN(C2CCCC(C(F)(F)F)C2)S(=O)(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide?
The InChIKey is XBJQXBZNHOABIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O4S/c1-15(14-31)29-22(32)17-7-5-16(6-8-17)13-30(19-4-2-3-18(11-19)23(25,26)27)35(33,34)20-9-10-21(24)28-12-20/h5-10,12,15,18-19,31H,2-4,11,13-14H2,1H3,(H,29,32).
What are the key properties of 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide?
4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide has a molecular weight of 534.00 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-3-pyridinyl)sulfonyl-[3-(trifluoromethyl)cyclohexyl]amino]methyl]-N-(1-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 78108377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).