1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

C24H28F3N3O6S — CID 163335934

IUPAC1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O4S.C2HF3O2/c1-30(28,29)24-20-11-9-18(10-12-20)22(27)25-15-5-8-19(16-25)21(26)23-14-13-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-4,6-7,9-12,19,24H,5,8,13-16H2,1H3,(H,23,26);(H,6,7)
InChIKeySHUDVZRWQLTFGE-UHFFFAOYSA-N
MW543.56 g/mol
LogP2.90
Rot. Bonds7

About 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 163335934) has the molecular formula C24H28F3N3O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID163335934
Molecular FormulaC24H28F3N3O6S
Molecular Weight543.56 g/mol
Exact Mass543.17
IUPAC Name1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O4S.C2HF3O2/c1-30(28,29)24-20-11-9-18(10-12-20)22(27)25-15-5-8-19(16-25)21(26)23-14-13-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-4,6-7,9-12,19,24H,5,8,13-16H2,1H3,(H,23,26);(H,6,7)
InChIKeySHUDVZRWQLTFGE-UHFFFAOYSA-N
XLogP2.90
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-benzoylpiperidine-3-carbonyl)phenyl]methanesulfonamide
CID 19801797
1-(2,2-dimethylpropanoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 47984523
1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146062803
(3S)-1-(3-chlorobenzoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 94082169
(3R)-1-(3,5-dimethylbenzoyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 94010780
1-[3-[(4-chlorobenzoyl)amino]benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 50829376
N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 163336564
(3S)-1-N,1-N-diethyl-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 51941062
N-[2-(4-aminophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 119548062
(3S)-1-N-cyclohexyl-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 7435336
4-(3-methylpiperidine-1-carbonyl)-N-(2-phenylethyl)benzamide
CID 109047837
(3R)-1-[3-[(2-chlorobenzoyl)amino]benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92729380

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 163335934) is 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)Nc1ccc(C(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SHUDVZRWQLTFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S.C2HF3O2/c1-30(28,29)24-20-11-9-18(10-12-20)22(27)25-15-5-8-19(16-25)21(26)23-14-13-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-4,6-7,9-12,19,24H,5,8,13-16H2,1H3,(H,23,26);(H,6,7).
What are the key properties of 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methanesulfonamido)benzoyl]-N-(2-phenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163335934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).