N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide

C18H13ClF3N3OS — CID 1022629

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC2
InChIInChI=1S/C18H13ClF3N3OS/c19-13-5-4-12(18(20,21)22)7-15(13)24-16(26)9-27-17-11(8-23)6-10-2-1-3-14(10)25-17/h4-7H,1-3,9H2,(H,24,26)
InChIKeyZRLKAQVHFJDZCD-UHFFFAOYSA-N
MW411.84 g/mol
LogP4.84
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide (PubChem CID 1022629) has the molecular formula C18H13ClF3N3OS and a molecular weight of 411.84 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
PubChem CID1022629
Molecular FormulaC18H13ClF3N3OS
Molecular Weight411.84 g/mol
Exact Mass411.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC2
InChIInChI=1S/C18H13ClF3N3OS/c19-13-5-4-12(18(20,21)22)7-15(13)24-16(26)9-27-17-11(8-23)6-10-2-1-3-14(10)25-17/h4-7H,1-3,9H2,(H,24,26)
InChIKeyZRLKAQVHFJDZCD-UHFFFAOYSA-N
XLogP4.84
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide (CID 1022629) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC2.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide?
The InChIKey is ZRLKAQVHFJDZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3OS/c19-13-5-4-12(18(20,21)22)7-15(13)24-16(26)9-27-17-11(8-23)6-10-2-1-3-14(10)25-17/h4-7H,1-3,9H2,(H,24,26).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide has a molecular weight of 411.84 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1022629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).