N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide

C20H16ClF4N3OS — CID 2216839

IUPACN-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(c1C(F)(F)F)CCCCC2
InChIInChI=1S/C20H16ClF4N3OS/c21-14-8-11(22)6-7-16(14)27-17(29)10-30-19-13(9-26)18(20(23,24)25)12-4-2-1-3-5-15(12)28-19/h6-8H,1-5,10H2,(H,27,29)
InChIKeyFELBLNFYXFSGEA-UHFFFAOYSA-N
MW457.88 g/mol
LogP5.76
Rot. Bonds4

About N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide

N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide (PubChem CID 2216839) has the molecular formula C20H16ClF4N3OS and a molecular weight of 457.88 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
PubChem CID2216839
Molecular FormulaC20H16ClF4N3OS
Molecular Weight457.88 g/mol
Exact Mass457.06
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(c1C(F)(F)F)CCCCC2
InChIInChI=1S/C20H16ClF4N3OS/c21-14-8-11(22)6-7-16(14)27-17(29)10-30-19-13(9-26)18(20(23,24)25)12-4-2-1-3-5-15(12)28-19/h6-8H,1-5,10H2,(H,27,29)
InChIKeyFELBLNFYXFSGEA-UHFFFAOYSA-N
XLogP5.76
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005510
N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 1005572
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 4737313
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)acetamide;2-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 143534707
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 3685784
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1042857
2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 1005639
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4304195
N-(2-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810086
N-(5-chloro-2-cyanophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830896
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 41481501
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide (CID 2216839) is N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide is N#Cc1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(c1C(F)(F)F)CCCCC2.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide?
The InChIKey is FELBLNFYXFSGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3OS/c21-14-8-11(22)6-7-16(14)27-17(29)10-30-19-13(9-26)18(20(23,24)25)12-4-2-1-3-5-15(12)28-19/h6-8H,1-5,10H2,(H,27,29).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide has a molecular weight of 457.88 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2216839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).