1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C20H22ClF3N4O2S — CID 55815880

IUPAC1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(C(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H22ClF3N4O2S/c1-11-10-31-19(25-11)27-18(30)13-5-7-28(8-6-13)12(2)17(29)26-16-4-3-14(21)9-15(16)20(22,23)24/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,26,29)(H,25,27,30)
InChIKeyMIEQGHYWPPFCKC-UHFFFAOYSA-N
MW474.94 g/mol
LogP4.80
Rot. Bonds5

About 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55815880) has the molecular formula C20H22ClF3N4O2S and a molecular weight of 474.94 g/mol. Its IUPAC name is 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55815880
Molecular FormulaC20H22ClF3N4O2S
Molecular Weight474.94 g/mol
Exact Mass474.11
IUPAC Name1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(C(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H22ClF3N4O2S/c1-11-10-31-19(25-11)27-18(30)13-5-7-28(8-6-13)12(2)17(29)26-16-4-3-14(21)9-15(16)20(22,23)24/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,26,29)(H,25,27,30)
InChIKeyMIEQGHYWPPFCKC-UHFFFAOYSA-N
XLogP4.80
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908250
N-(4-methyl-1,3-thiazol-2-yl)-1-[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]piperidine-4-carboxamide
CID 51961435
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144626
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 55432574
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2S)-2-methylmorpholin-4-yl]propanamide
CID 31519985
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 113008466
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55565860
1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908247
1-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]piperidine-4-carboxamide
CID 9443539
N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 60511702
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]propanamide
CID 102556500
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857016

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55815880) is 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1csc(NC(=O)C2CCN(C(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is MIEQGHYWPPFCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2S/c1-11-10-31-19(25-11)27-18(30)13-5-7-28(8-6-13)12(2)17(29)26-16-4-3-14(21)9-15(16)20(22,23)24/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,26,29)(H,25,27,30).
What are the key properties of 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 474.94 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55815880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).