1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

C21H24F2N3O2S+ — CID 9134223

IUPAC1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESO=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H23F2N3O2S/c22-21(23)29-18-8-6-17(7-9-18)24-19(27)14-26-12-10-15(11-13-26)20(28)25-16-4-2-1-3-5-16/h1-9,15,21H,10-14H2,(H,24,27)(H,25,28)/p+1
InChIKeyUYLVBTMMFKRFKY-UHFFFAOYSA-O
MW420.51 g/mol
LogP2.87
Rot. Bonds7

About 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9134223) has the molecular formula C21H24F2N3O2S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
PubChem CID9134223
Molecular FormulaC21H24F2N3O2S+
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESO=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H23F2N3O2S/c22-21(23)29-18-8-6-17(7-9-18)24-19(27)14-26-12-10-15(11-13-26)20(28)25-16-4-2-1-3-5-16/h1-9,15,21H,10-14H2,(H,24,27)(H,25,28)/p+1
InChIKeyUYLVBTMMFKRFKY-UHFFFAOYSA-O
XLogP2.87
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2442356
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305267
N-[3-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46546603
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
CID 79511673
4-(cyclopropanecarbonylamino)-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26908479
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732
1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134734
N-(4-propan-2-ylsulfanylphenyl)cyclopropanecarboxamide
CID 110778678
1-benzyl-N-[4-(difluoromethylsulfanyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 24819833
1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134695
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978159

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (CID 9134223) is 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The InChIKey is UYLVBTMMFKRFKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F2N3O2S/c22-21(23)29-18-8-6-17(7-9-18)24-19(27)14-26-12-10-15(11-13-26)20(28)25-16-4-2-1-3-5-16/h1-9,15,21H,10-14H2,(H,24,27)(H,25,28)/p+1.
What are the key properties of 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9134223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).