3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid

C22H26ClF3N4O4S — CID 174235478

IUPAC3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)C2CCN(C(=O)O)CC2C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C22H26ClF3N4O4S/c1-12-9-13(5-6-16(12)28-19-27-10-14(18(23)29-19)22(24,25)26)35(33,34)17-7-8-30(20(31)32)11-15(17)21(2,3)4/h5-6,9-10,15,17H,7-8,11H2,1-4H3,(H,31,32)(H,27,28,29)
InChIKeyUBAKMBDWIKKYIX-UHFFFAOYSA-N
MW534.99 g/mol
LogP5.39
Rot. Bonds4

About 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid

3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid (PubChem CID 174235478) has the molecular formula C22H26ClF3N4O4S and a molecular weight of 534.99 g/mol. Its IUPAC name is 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid
PubChem CID174235478
Molecular FormulaC22H26ClF3N4O4S
Molecular Weight534.99 g/mol
Exact Mass534.13
IUPAC Name3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)C2CCN(C(=O)O)CC2C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C22H26ClF3N4O4S/c1-12-9-13(5-6-16(12)28-19-27-10-14(18(23)29-19)22(24,25)26)35(33,34)17-7-8-30(20(31)32)11-15(17)21(2,3)4/h5-6,9-10,15,17H,7-8,11H2,1-4H3,(H,31,32)(H,27,28,29)
InChIKeyUBAKMBDWIKKYIX-UHFFFAOYSA-N
XLogP5.39
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 88577009
4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 123924474
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 170953137
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952188
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638
N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171598582
3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170953758
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
CID 170317913
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylate
CID 87541779

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid (CID 174235478) is 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid is Cc1cc(S(=O)(=O)C2CCN(C(=O)O)CC2C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid?
The InChIKey is UBAKMBDWIKKYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O4S/c1-12-9-13(5-6-16(12)28-19-27-10-14(18(23)29-19)22(24,25)26)35(33,34)17-7-8-30(20(31)32)11-15(17)21(2,3)4/h5-6,9-10,15,17H,7-8,11H2,1-4H3,(H,31,32)(H,27,28,29).
What are the key properties of 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid?
3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid has a molecular weight of 534.99 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 174235478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).