tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate

C22H29ClF3N3O4 — CID 72694759

IUPACtert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](N2CCC[C@@H](Nc3cc(Cl)cc(C(F)(F)F)c3)C2=O)C1
InChIInChI=1S/C22H29ClF3N3O4/c1-21(2,3)33-20(32)28-8-6-18(30)17(12-28)29-7-4-5-16(19(29)31)27-15-10-13(22(24,25)26)9-14(23)11-15/h9-11,16-18,27,30H,4-8,12H2,1-3H3/t16-,17+,18+/m1/s1
InChIKeyFBASXYHXFAWENL-SQNIBIBYSA-N
MW491.94 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 72694759) has the molecular formula C22H29ClF3N3O4 and a molecular weight of 491.94 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate
PubChem CID72694759
Molecular FormulaC22H29ClF3N3O4
Molecular Weight491.94 g/mol
Exact Mass491.18
IUPAC Nametert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](N2CCC[C@@H](Nc3cc(Cl)cc(C(F)(F)F)c3)C2=O)C1
InChIInChI=1S/C22H29ClF3N3O4/c1-21(2,3)33-20(32)28-8-6-18(30)17(12-28)29-7-4-5-16(19(29)31)27-15-10-13(22(24,25)26)9-14(23)11-15/h9-11,16-18,27,30H,4-8,12H2,1-3H3/t16-,17+,18+/m1/s1
InChIKeyFBASXYHXFAWENL-SQNIBIBYSA-N
XLogP4.13
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 118115948
(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 118134331
tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane
CID 158710672
(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
CID 118116108
(3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
CID 147491471
1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide
CID 118116137
tert-butyl 3-(3-chloro-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-4-hydroxypiperidine-1-carboxylate
CID 171817350
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid
CID 153217778
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate (CID 72694759) is tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](N2CCC[C@@H](Nc3cc(Cl)cc(C(F)(F)F)c3)C2=O)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FBASXYHXFAWENL-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H29ClF3N3O4/c1-21(2,3)33-20(32)28-8-6-18(30)17(12-28)29-7-4-5-16(19(29)31)27-15-10-13(22(24,25)26)9-14(23)11-15/h9-11,16-18,27,30H,4-8,12H2,1-3H3/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 491.94 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 72694759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).