(2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide

C23H24F5N3O4S — CID 98114005

IUPAC(2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
SMILESCC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H24F5N3O4S/c1-14(32)29-20(13-15-6-7-18(24)19(25)12-15)22(33)30-16-8-10-31(11-9-16)36(34,35)21-5-3-2-4-17(21)23(26,27)28/h2-7,12,16,20H,8-11,13H2,1H3,(H,29,32)(H,30,33)/t20-/m1/s1
InChIKeyHXHNRIXTVIPAQY-HXUWFJFHSA-N
MW533.52 g/mol
LogP3.00
Rot. Bonds7

About (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide

(2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide (PubChem CID 98114005) has the molecular formula C23H24F5N3O4S and a molecular weight of 533.52 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
PubChem CID98114005
Molecular FormulaC23H24F5N3O4S
Molecular Weight533.52 g/mol
Exact Mass533.14
IUPAC Name(2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
SMILESCC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H24F5N3O4S/c1-14(32)29-20(13-15-6-7-18(24)19(25)12-15)22(33)30-16-8-10-31(11-9-16)36(34,35)21-5-3-2-4-17(21)23(26,27)28/h2-7,12,16,20H,8-11,13H2,1H3,(H,29,32)(H,30,33)/t20-/m1/s1
InChIKeyHXHNRIXTVIPAQY-HXUWFJFHSA-N
XLogP3.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(4-fluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
CID 3232497
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3,4-difluorophenyl)propanamide
CID 155900097
(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide
CID 40783703
2-acetamido-N-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6487306
2-acetamido-3-(3-methoxyphenyl)-N-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
CID 3232431
2-acetamido-3-(4-methylphenyl)-N-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 3232423
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
2-acetamido-3-(2-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 3227068
(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2454173
N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678902
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide?
The IUPAC name of (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide (CID 98114005) is (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide.
What is the SMILES notation for (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide?
The canonical SMILES for (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide is CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide?
The InChIKey is HXHNRIXTVIPAQY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24F5N3O4S/c1-14(32)29-20(13-15-6-7-18(24)19(25)12-15)22(33)30-16-8-10-31(11-9-16)36(34,35)21-5-3-2-4-17(21)23(26,27)28/h2-7,12,16,20H,8-11,13H2,1H3,(H,29,32)(H,30,33)/t20-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide?
(2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide has a molecular weight of 533.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3,4-difluorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide is sourced from PubChem (CID 98114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).