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

C21H17F3N4OS — CID 1005572

IUPACN-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)c1
InChIInChI=1S/C21H17F3N4OS/c22-21(23,24)19-15-7-2-1-3-8-17(15)28-20(16(19)11-26)30-12-18(29)27-14-6-4-5-13(9-14)10-25/h4-6,9H,1-3,7-8,12H2,(H,27,29)
InChIKeyGIVUDYJFZCFIKF-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.84
Rot. Bonds4

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

N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide (PubChem CID 1005572) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
PubChem CID1005572
Molecular FormulaC21H17F3N4OS
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC NameN-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)c1
InChIInChI=1S/C21H17F3N4OS/c22-21(23,24)19-15-7-2-1-3-8-17(15)28-20(16(19)11-26)30-12-18(29)27-14-6-4-5-13(9-14)10-25/h4-6,9H,1-3,7-8,12H2,(H,27,29)
InChIKeyGIVUDYJFZCFIKF-UHFFFAOYSA-N
XLogP4.84
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 2216839
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 4737313
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
CID 2746707
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1042857
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23972918
2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 23790391
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
N-(3-cyanophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887774
N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7790509
2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 3333728

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide (CID 1005572) is N-(3-cyanophenyl)-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-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide is N#Cc1cccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide?
The InChIKey is GIVUDYJFZCFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c22-21(23,24)19-15-7-2-1-3-8-17(15)28-20(16(19)11-26)30-12-18(29)27-14-6-4-5-13(9-14)10-25/h4-6,9H,1-3,7-8,12H2,(H,27,29).
What are the key properties of N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide?
N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide has a molecular weight of 430.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1005572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).