3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide

C25H32F3N5O3S — CID 11635230

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC(N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C25H32F3N5O3S/c26-25(27,28)20-1-3-22(4-2-20)32-10-5-19(16-32)15-30-8-6-21(7-9-30)29-24(34)33-17-23(18-33)31-11-13-37(35,36)14-12-31/h1-5,10,16,21,23H,6-9,11-15,17-18H2,(H,29,34)
InChIKeyLLTORSDCOKMLEJ-UHFFFAOYSA-N
MW539.62 g/mol
LogP2.58
Rot. Bonds5

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide

3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide (PubChem CID 11635230) has the molecular formula C25H32F3N5O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
PubChem CID11635230
Molecular FormulaC25H32F3N5O3S
Molecular Weight539.62 g/mol
Exact Mass539.22
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC(N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C25H32F3N5O3S/c26-25(27,28)20-1-3-22(4-2-20)32-10-5-19(16-32)15-30-8-6-21(7-9-30)29-24(34)33-17-23(18-33)31-11-13-37(35,36)14-12-31/h1-5,10,16,21,23H,6-9,11-15,17-18H2,(H,29,34)
InChIKeyLLTORSDCOKMLEJ-UHFFFAOYSA-N
XLogP2.58
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide (CID 11635230) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide is O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC(N2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide?
The InChIKey is LLTORSDCOKMLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O3S/c26-25(27,28)20-1-3-22(4-2-20)32-10-5-19(16-32)15-30-8-6-21(7-9-30)29-24(34)33-17-23(18-33)31-11-13-37(35,36)14-12-31/h1-5,10,16,21,23H,6-9,11-15,17-18H2,(H,29,34).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide is sourced from PubChem (CID 11635230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).