N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide

C24H26F3N3O4S — CID 66761741

IUPACN-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide
SMILESO=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1
InChIInChI=1S/C24H26F3N3O4S/c25-24(26,27)20-8-6-17(7-9-20)19-14-21(28-22(31)18-4-2-1-3-5-18)16-30(15-19)23(32)29-10-12-35(33,34)13-11-29/h1-9,19,21H,10-16H2,(H,28,31)
InChIKeyJLZPKSPVSJYVHZ-UHFFFAOYSA-N
MW509.55 g/mol
LogP3.14
Rot. Bonds3

About N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide

N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide (PubChem CID 66761741) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide
PubChem CID66761741
Molecular FormulaC24H26F3N3O4S
Molecular Weight509.55 g/mol
Exact Mass509.16
IUPAC NameN-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide
SMILESO=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1
InChIInChI=1S/C24H26F3N3O4S/c25-24(26,27)20-8-6-17(7-9-20)19-14-21(28-22(31)18-4-2-1-3-5-18)16-30(15-19)23(32)29-10-12-35(33,34)13-11-29/h1-9,19,21H,10-16H2,(H,28,31)
InChIKeyJLZPKSPVSJYVHZ-UHFFFAOYSA-N
XLogP3.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide?
The IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide (CID 66761741) is N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide.
What is the SMILES notation for N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide?
The canonical SMILES for N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide is O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1.
What is the InChIKey of N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide?
The InChIKey is JLZPKSPVSJYVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4S/c25-24(26,27)20-8-6-17(7-9-20)19-14-21(28-22(31)18-4-2-1-3-5-18)16-30(15-19)23(32)29-10-12-35(33,34)13-11-29/h1-9,19,21H,10-16H2,(H,28,31).
What are the key properties of N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide?
N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide has a molecular weight of 509.55 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 66761741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).