tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate

C33H39F7N4O4 — CID 86655699

IUPACtert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H39F7N4O4/c1-31(2,3)48-30(47)44-14-7-6-8-27(44)28(45)43-15-13-26(25(19-43)20-9-11-23(34)12-10-20)42(5)29(46)41(4)24-17-21(32(35,36)37)16-22(18-24)33(38,39)40/h9-12,16-18,25-27H,6-8,13-15,19H2,1-5H3/t25-,26+,27+/m0/s1
InChIKeyNYQXRWIOVMIZBS-OYUWMTPXSA-N
MW688.69 g/mol
LogP7.53
Rot. Bonds4

About tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 86655699) has the molecular formula C33H39F7N4O4 and a molecular weight of 688.69 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID86655699
Molecular FormulaC33H39F7N4O4
Molecular Weight688.69 g/mol
Exact Mass688.29
IUPAC Nametert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H39F7N4O4/c1-31(2,3)48-30(47)44-14-7-6-8-27(44)28(45)43-15-13-26(25(19-43)20-9-11-23(34)12-10-20)42(5)29(46)41(4)24-17-21(32(35,36)37)16-22(18-24)33(38,39)40/h9-12,16-18,25-27H,6-8,13-15,19H2,1-5H3/t25-,26+,27+/m0/s1
InChIKeyNYQXRWIOVMIZBS-OYUWMTPXSA-N
XLogP7.53
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655688
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dihydroxythiane-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 87319295
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655691
acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 160877988
tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87317701
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123164268
tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 87318112
4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 123610484
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87318339
1-[1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 123192329
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123740372
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 87317809

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate (CID 86655699) is tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate is CN(C(=O)N(C)[C@@H]1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is NYQXRWIOVMIZBS-OYUWMTPXSA-N. The full InChI is InChI=1S/C33H39F7N4O4/c1-31(2,3)48-30(47)44-14-7-6-8-27(44)28(45)43-15-13-26(25(19-43)20-9-11-23(34)12-10-20)42(5)29(46)41(4)24-17-21(32(35,36)37)16-22(18-24)33(38,39)40/h9-12,16-18,25-27H,6-8,13-15,19H2,1-5H3/t25-,26+,27+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 688.69 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 86655699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).