N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide

C18H17F5N4O2S — CID 177191994

IUPACN-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
SMILESNSc1cc(NC(=O)C2CC(F)(F)CCN2c2ccccc2OC(F)(F)F)ccn1
InChIInChI=1S/C18H17F5N4O2S/c19-17(20)6-8-27(12-3-1-2-4-14(12)29-18(21,22)23)13(10-17)16(28)26-11-5-7-25-15(9-11)30-24/h1-5,7,9,13H,6,8,10,24H2,(H,25,26,28)
InChIKeyLPQUJEXIIWRRJV-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.19
Rot. Bonds5

About N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide

N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide (PubChem CID 177191994) has the molecular formula C18H17F5N4O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
PubChem CID177191994
Molecular FormulaC18H17F5N4O2S
Molecular Weight448.42 g/mol
Exact Mass448.10
IUPAC NameN-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
SMILESNSc1cc(NC(=O)C2CC(F)(F)CCN2c2ccccc2OC(F)(F)F)ccn1
InChIInChI=1S/C18H17F5N4O2S/c19-17(20)6-8-27(12-3-1-2-4-14(12)29-18(21,22)23)13(10-17)16(28)26-11-5-7-25-15(9-11)30-24/h1-5,7,9,13H,6,8,10,24H2,(H,25,26,28)
InChIKeyLPQUJEXIIWRRJV-UHFFFAOYSA-N
XLogP4.19
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide?
The IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide (CID 177191994) is N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide.
What is the SMILES notation for N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide?
The canonical SMILES for N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide is NSc1cc(NC(=O)C2CC(F)(F)CCN2c2ccccc2OC(F)(F)F)ccn1.
What is the InChIKey of N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide?
The InChIKey is LPQUJEXIIWRRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O2S/c19-17(20)6-8-27(12-3-1-2-4-14(12)29-18(21,22)23)13(10-17)16(28)26-11-5-7-25-15(9-11)30-24/h1-5,7,9,13H,6,8,10,24H2,(H,25,26,28).
What are the key properties of N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide?
N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide has a molecular weight of 448.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanyl-4-pyridinyl)-4,4-difluoro-1-[2-(trifluoromethoxy)phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 177191994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).