tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate

C33H41F7N4O3 — CID 90919304

IUPACtert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H41F7N4O3/c1-20-15-25(34)7-8-27(20)28-19-26(42-11-13-43(14-12-42)30(46)47-31(3,4)5)9-10-44(28)29(45)41(6)21(2)22-16-23(32(35,36)37)18-24(17-22)33(38,39)40/h7-8,15-18,21,26,28H,9-14,19H2,1-6H3/t21-,26+,28-/m1/s1
InChIKeyWJMWBPREGIARDC-UADAULAISA-N
MW674.70 g/mol
LogP8.04
Rot. Bonds4

About tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 90919304) has the molecular formula C33H41F7N4O3 and a molecular weight of 674.70 g/mol. Its IUPAC name is tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID90919304
Molecular FormulaC33H41F7N4O3
Molecular Weight674.70 g/mol
Exact Mass674.31
IUPAC Nametert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H41F7N4O3/c1-20-15-25(34)7-8-27(20)28-19-26(42-11-13-43(14-12-42)30(46)47-31(3,4)5)9-10-44(28)29(45)41(6)21(2)22-16-23(32(35,36)37)18-24(17-22)33(38,39)40/h7-8,15-18,21,26,28H,9-14,19H2,1-6H3/t21-,26+,28-/m1/s1
InChIKeyWJMWBPREGIARDC-UADAULAISA-N
XLogP8.04
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.70
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
CID 143926068
(2R,4S)-4-[(3R)-4-acetyl-3-hydroxypiperazin-1-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 143395490
(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10290124
(2R,4S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 11319268
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 21029362
(5R)-3-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 143926082
3-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 44611704
(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide
CID 89135166
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 123240462
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
[(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate
CID 24771587
(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide
CID 162026943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate (CID 90919304) is tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WJMWBPREGIARDC-UADAULAISA-N. The full InChI is InChI=1S/C33H41F7N4O3/c1-20-15-25(34)7-8-27(20)28-19-26(42-11-13-43(14-12-42)30(46)47-31(3,4)5)9-10-44(28)29(45)41(6)21(2)22-16-23(32(35,36)37)18-24(17-22)33(38,39)40/h7-8,15-18,21,26,28H,9-14,19H2,1-6H3/t21-,26+,28-/m1/s1.
What are the key properties of tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 674.70 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90919304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).