N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide

C19H16F7N3O2S — CID 177192896

IUPACN-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide
SMILESNSc1cccc(NC(=O)C2CC(F)(F)CCN2c2ccc(F)c(F)c2OC(F)(F)F)c1
InChIInChI=1S/C19H16F7N3O2S/c20-12-4-5-13(16(15(12)21)31-19(24,25)26)29-7-6-18(22,23)9-14(29)17(30)28-10-2-1-3-11(8-10)32-27/h1-5,8,14H,6-7,9,27H2,(H,28,30)
InChIKeyPQKUDDLSGQMDKV-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.07
Rot. Bonds5

About N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide

N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide (PubChem CID 177192896) has the molecular formula C19H16F7N3O2S and a molecular weight of 483.41 g/mol. Its IUPAC name is N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide
PubChem CID177192896
Molecular FormulaC19H16F7N3O2S
Molecular Weight483.41 g/mol
Exact Mass483.09
IUPAC NameN-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide
SMILESNSc1cccc(NC(=O)C2CC(F)(F)CCN2c2ccc(F)c(F)c2OC(F)(F)F)c1
InChIInChI=1S/C19H16F7N3O2S/c20-12-4-5-13(16(15(12)21)31-19(24,25)26)29-7-6-18(22,23)9-14(29)17(30)28-10-2-1-3-11(8-10)32-27/h1-5,8,14H,6-7,9,27H2,(H,28,30)
InChIKeyPQKUDDLSGQMDKV-UHFFFAOYSA-N
XLogP5.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057472
N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene
CID 177192646
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
CID 177192512
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
CID 178057545
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide;methanol
CID 178057556
1-(2-cyanophenyl)-4,4-difluoro-N-(2-sulfamoyl-4-pyridinyl)piperidine-2-carboxamide
CID 177192959
4,4-difluoro-N-(3-sulfamoylphenyl)-1-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]piperidine-2-carboxamide
CID 178021388
N-(3-aminosulfanylphenyl)-1-[[(1S)-3,3-difluorocyclopentyl]methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole-5-carboxamide
CID 167239237
1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
CID 178057376
(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057549
N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide
CID 144778756

Frequently Asked Questions

What is the IUPAC name of N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide?
The IUPAC name of N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide (CID 177192896) is N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide.
What is the SMILES notation for N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide?
The canonical SMILES for N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide is NSc1cccc(NC(=O)C2CC(F)(F)CCN2c2ccc(F)c(F)c2OC(F)(F)F)c1.
What is the InChIKey of N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide?
The InChIKey is PQKUDDLSGQMDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7N3O2S/c20-12-4-5-13(16(15(12)21)31-19(24,25)26)29-7-6-18(22,23)9-14(29)17(30)28-10-2-1-3-11(8-10)32-27/h1-5,8,14H,6-7,9,27H2,(H,28,30).
What are the key properties of N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide?
N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide has a molecular weight of 483.41 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide is sourced from PubChem (CID 177192896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).