tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate

C21H26F3N3O6S — CID 155308350

IUPACtert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)C[C@H](O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F3N3O6S/c1-20(2,3)33-19(30)27-8-6-15(7-9-27)34(31,32)12-17(28)18(29)26-14-5-4-13(11-25)16(10-14)21(22,23)24/h4-5,10,15,17,28H,6-9,12H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyOMNVPGBANVJDNK-KRWDZBQOSA-N
MW505.52 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate (PubChem CID 155308350) has the molecular formula C21H26F3N3O6S and a molecular weight of 505.52 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate
PubChem CID155308350
Molecular FormulaC21H26F3N3O6S
Molecular Weight505.52 g/mol
Exact Mass505.15
IUPAC Nametert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)C[C@H](O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F3N3O6S/c1-20(2,3)33-19(30)27-8-6-15(7-9-27)34(31,32)12-17(28)18(29)26-14-5-4-13(11-25)16(10-14)21(22,23)24/h4-5,10,15,17,28H,6-9,12H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyOMNVPGBANVJDNK-KRWDZBQOSA-N
XLogP2.69
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162681765
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-piperidin-4-ylsulfonylpropanamide;hydrochloride
CID 155285979
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 155549420
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-2,3-dihydroindol-1-yl)-2-hydroxypropanamide
CID 145175280
tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 160513840
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate (CID 155308350) is tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)C[C@H](O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is OMNVPGBANVJDNK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26F3N3O6S/c1-20(2,3)33-19(30)27-8-6-15(7-9-27)34(31,32)12-17(28)18(29)26-14-5-4-13(11-25)16(10-14)21(22,23)24/h4-5,10,15,17,28H,6-9,12H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 505.52 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 155308350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).