3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide

C22H18F4N2OS — CID 2349741

IUPAC3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=C2SC=C(c3ccc(F)cc3)N2CCCC1
InChIInChI=1S/C22H18F4N2OS/c23-16-9-7-14(8-10-16)19-13-30-21-18(6-1-2-11-28(19)21)20(29)27-17-5-3-4-15(12-17)22(24,25)26/h3-5,7-10,12-13H,1-2,6,11H2,(H,27,29)
InChIKeyWSLPDRNCDPJNHA-UHFFFAOYSA-N
MW434.46 g/mol
LogP6.23
Rot. Bonds3

About 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide

3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide (PubChem CID 2349741) has the molecular formula C22H18F4N2OS and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide
PubChem CID2349741
Molecular FormulaC22H18F4N2OS
Molecular Weight434.46 g/mol
Exact Mass434.11
IUPAC Name3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=C2SC=C(c3ccc(F)cc3)N2CCCC1
InChIInChI=1S/C22H18F4N2OS/c23-16-9-7-14(8-10-16)19-13-30-21-18(6-1-2-11-28(19)21)20(29)27-17-5-3-4-15(12-17)22(24,25)26/h3-5,7-10,12-13H,1-2,6,11H2,(H,27,29)
InChIKeyWSLPDRNCDPJNHA-UHFFFAOYSA-N
XLogP6.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 109049168
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912005
1-N-(4-fluorophenyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982389
(3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone
CID 2330821
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121054613
4-(2-oxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 110860885
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063668
6-(4-methylpiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109095520
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
6-amino-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 62238899
2-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 20959316
5-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109200292

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide (CID 2349741) is 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1=C2SC=C(c3ccc(F)cc3)N2CCCC1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide?
The InChIKey is WSLPDRNCDPJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2OS/c23-16-9-7-14(8-10-16)19-13-30-21-18(6-1-2-11-28(19)21)20(29)27-17-5-3-4-15(12-17)22(24,25)26/h3-5,7-10,12-13H,1-2,6,11H2,(H,27,29).
What are the key properties of 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide?
3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide is sourced from PubChem (CID 2349741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).