N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C27H30F7N3O2S — CID 11714103

IUPACN-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(CC(CCN1CC(N2CCS(=O)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O2S/c1-35(25(38)20-12-21(26(29,30)31)14-22(13-20)27(32,33)34)15-19(18-2-4-23(28)5-3-18)6-7-36-16-24(17-36)37-8-10-40(39)11-9-37/h2-5,12-14,19,24H,6-11,15-17H2,1H3
InChIKeyFMGCDQLHQAIRGI-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.86
Rot. Bonds8

About N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 11714103) has the molecular formula C27H30F7N3O2S and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID11714103
Molecular FormulaC27H30F7N3O2S
Molecular Weight593.61 g/mol
Exact Mass593.19
IUPAC NameN-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(CC(CCN1CC(N2CCS(=O)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O2S/c1-35(25(38)20-12-21(26(29,30)31)14-22(13-20)27(32,33)34)15-19(18-2-4-23(28)5-3-18)6-7-36-16-24(17-36)37-8-10-40(39)11-9-37/h2-5,12-14,19,24H,6-11,15-17H2,1H3
InChIKeyFMGCDQLHQAIRGI-UHFFFAOYSA-N
XLogP4.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 11714103) is N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(CC(CCN1CC(N2CCS(=O)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is FMGCDQLHQAIRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N3O2S/c1-35(25(38)20-12-21(26(29,30)31)14-22(13-20)27(32,33)34)15-19(18-2-4-23(28)5-3-18)6-7-36-16-24(17-36)37-8-10-40(39)11-9-37/h2-5,12-14,19,24H,6-11,15-17H2,1H3.
What are the key properties of N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 593.61 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 11714103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).