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

C33H39F7N4O4 — CID 86655742

IUPACtert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)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)43-12-10-20(11-13-43)14-28(45)44-18-26(21-6-8-24(34)9-7-21)27(19-44)42(5)29(46)41(4)25-16-22(32(35,36)37)15-23(17-25)33(38,39)40/h6-9,15-17,20,26-27H,10-14,18-19H2,1-5H3/t26-,27+/m0/s1
InChIKeyMIYFMXQOCCCNJT-RRPNLBNLSA-N
MW688.69 g/mol
LogP7.38
Rot. Bonds5

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

tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 86655742) has the molecular formula C33H39F7N4O4 and a molecular weight of 688.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID86655742
Molecular FormulaC33H39F7N4O4
Molecular Weight688.69 g/mol
Exact Mass688.29
IUPAC Nametert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)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)43-12-10-20(11-13-43)14-28(45)44-18-26(21-6-8-24(34)9-7-21)27(19-44)42(5)29(46)41(4)25-16-22(32(35,36)37)15-23(17-25)33(38,39)40/h6-9,15-17,20,26-27H,10-14,18-19H2,1-5H3/t26-,27+/m0/s1
InChIKeyMIYFMXQOCCCNJT-RRPNLBNLSA-N
XLogP7.38
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 73265449
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
CID 73265455
1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 87318292
tert-butyl (2S)-2-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57993560
tert-butyl (2R)-2-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57993606
Tert-butyl 4-[4-[[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate
CID 58154381
N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide
CID 58866489
1-[4-(3-Cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea
CID 59681225
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate
CID 67231302
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[methyl-[methyl-[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate
CID 67231425
1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea
CID 67231458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 86655742) is tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CN(C(=O)N(C)[C@@H]1CN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is MIYFMXQOCCCNJT-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H39F7N4O4/c1-31(2,3)48-30(47)43-12-10-20(11-13-43)14-28(45)44-18-26(21-6-8-24(34)9-7-21)27(19-44)42(5)29(46)41(4)25-16-22(32(35,36)37)15-23(17-25)33(38,39)40/h6-9,15-17,20,26-27H,10-14,18-19H2,1-5H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 688.69 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86655742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).