4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid

C20H17F3N2O2S — CID 53326126

IUPAC4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(SCc2ccc(C(=O)O)cc2)nc2c(c1C(F)(F)F)CCCCC2
InChIInChI=1S/C20H17F3N2O2S/c21-20(22,23)17-14-4-2-1-3-5-16(14)25-18(15(17)10-24)28-11-12-6-8-13(9-7-12)19(26)27/h6-9H,1-5,11H2,(H,26,27)
InChIKeyBUUVARDNHZKADQ-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.23
Rot. Bonds4

About 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid

4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 53326126) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID53326126
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(SCc2ccc(C(=O)O)cc2)nc2c(c1C(F)(F)F)CCCCC2
InChIInChI=1S/C20H17F3N2O2S/c21-20(22,23)17-14-4-2-1-3-5-16(14)25-18(15(17)10-24)28-11-12-6-8-13(9-7-12)19(26)27/h6-9H,1-5,11H2,(H,26,27)
InChIKeyBUUVARDNHZKADQ-UHFFFAOYSA-N
XLogP5.23
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid (CID 53326126) is 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid is N#Cc1c(SCc2ccc(C(=O)O)cc2)nc2c(c1C(F)(F)F)CCCCC2.
What is the InChIKey of 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is BUUVARDNHZKADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c21-20(22,23)17-14-4-2-1-3-5-16(14)25-18(15(17)10-24)28-11-12-6-8-13(9-7-12)19(26)27/h6-9H,1-5,11H2,(H,26,27).
What are the key properties of 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid?
4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 406.43 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 53326126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).