4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide

C22H25ClF3N3O3S — CID 50913668

IUPAC4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2(N)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H25ClF3N3O3S/c1-14(2)15-3-6-17(7-4-15)28-20(30)21(27)9-11-29(12-10-21)33(31,32)19-8-5-16(13-18(19)23)22(24,25)26/h3-8,13-14H,9-12,27H2,1-2H3,(H,28,30)
InChIKeyUFGNOSDJLDTALA-UHFFFAOYSA-N
MW503.97 g/mol
LogP4.60
Rot. Bonds5

About 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide

4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide (PubChem CID 50913668) has the molecular formula C22H25ClF3N3O3S and a molecular weight of 503.97 g/mol. Its IUPAC name is 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
PubChem CID50913668
Molecular FormulaC22H25ClF3N3O3S
Molecular Weight503.97 g/mol
Exact Mass503.13
IUPAC Name4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2(N)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H25ClF3N3O3S/c1-14(2)15-3-6-17(7-4-15)28-20(30)21(27)9-11-29(12-10-21)33(31,32)19-8-5-16(13-18(19)23)22(24,25)26/h3-8,13-14H,9-12,27H2,1-2H3,(H,28,30)
InChIKeyUFGNOSDJLDTALA-UHFFFAOYSA-N
XLogP4.60
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(4-propan-2-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 66921149
4-amino-N-(4-propan-2-ylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 66921153
4-amino-1-(2-methylpropylsulfonyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride
CID 66921245
4-amino-1-N-(4-tert-butylphenyl)-4-N-(4-propan-2-ylphenyl)piperidine-1,4-dicarboxamide;hydrochloride
CID 66926127
1-amino-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 65466760
4-amino-4-N-(4-propan-2-ylphenyl)-1-N-[4-(trifluoromethoxy)phenyl]piperidine-1,4-dicarboxamide
CID 58129384
4-amino-1-(4-chlorobenzoyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 50913817
1-amino-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119262760
(2S,3R)-3-[1'-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 147235930
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104156
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide (CID 50913668) is 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide is CC(C)c1ccc(NC(=O)C2(N)CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide?
The InChIKey is UFGNOSDJLDTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O3S/c1-14(2)15-3-6-17(7-4-15)28-20(30)21(27)9-11-29(12-10-21)33(31,32)19-8-5-16(13-18(19)23)22(24,25)26/h3-8,13-14H,9-12,27H2,1-2H3,(H,28,30).
What are the key properties of 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide?
4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide has a molecular weight of 503.97 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 50913668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).