2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C18H16ClF3N2OS — CID 4996038

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)NC1CCCc2ccccc21
InChIInChI=1S/C18H16ClF3N2OS/c19-14-8-12(18(20,21)22)9-23-17(14)26-10-16(25)24-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-9,15H,3,5,7,10H2,(H,24,25)
InChIKeyIWHPZJAQEHWQTC-UHFFFAOYSA-N
MW400.85 g/mol
LogP5.04
Rot. Bonds4

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 4996038) has the molecular formula C18H16ClF3N2OS and a molecular weight of 400.85 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID4996038
Molecular FormulaC18H16ClF3N2OS
Molecular Weight400.85 g/mol
Exact Mass400.06
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)NC1CCCc2ccccc21
InChIInChI=1S/C18H16ClF3N2OS/c19-14-8-12(18(20,21)22)9-23-17(14)26-10-16(25)24-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-9,15H,3,5,7,10H2,(H,24,25)
InChIKeyIWHPZJAQEHWQTC-UHFFFAOYSA-N
XLogP5.04
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 4996038) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is O=C(CSc1ncc(C(F)(F)F)cc1Cl)NC1CCCc2ccccc21.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is IWHPZJAQEHWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2OS/c19-14-8-12(18(20,21)22)9-23-17(14)26-10-16(25)24-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-9,15H,3,5,7,10H2,(H,24,25).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 400.85 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 4996038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).