tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate

C33H39F7N4O5 — CID 123876844

IUPACtert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)C2(CNC(=O)OC(C)(C)C)CCOCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H39F7N4O5/c1-30(2,3)49-28(46)41-19-31(10-12-48-13-11-31)27(45)44-17-25(20-6-8-23(34)9-7-20)26(18-44)43(5)29(47)42(4)24-15-21(32(35,36)37)14-22(16-24)33(38,39)40/h6-9,14-16,25-26H,10-13,17-19H2,1-5H3,(H,41,46)/t25-,26+/m0/s1
InChIKeyMVSDCMQOYZMZGL-IZZNHLLZSA-N
MW704.68 g/mol
LogP6.67
Rot. Bonds6

About tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate

tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate (PubChem CID 123876844) has the molecular formula C33H39F7N4O5 and a molecular weight of 704.68 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate
PubChem CID123876844
Molecular FormulaC33H39F7N4O5
Molecular Weight704.68 g/mol
Exact Mass704.28
IUPAC Nametert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)C2(CNC(=O)OC(C)(C)C)CCOCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H39F7N4O5/c1-30(2,3)49-28(46)41-19-31(10-12-48-13-11-31)27(45)44-17-25(20-6-8-23(34)9-7-20)26(18-44)43(5)29(47)42(4)24-15-21(32(35,36)37)14-22(16-24)33(38,39)40/h6-9,14-16,25-26H,10-13,17-19H2,1-5H3,(H,41,46)/t25-,26+/m0/s1
InChIKeyMVSDCMQOYZMZGL-IZZNHLLZSA-N
XLogP6.67
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate with MolForge

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Related Compounds

N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide
CID 87317704
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(4-fluoropiperidine-4-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655840
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
tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 87318112
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
methyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]-4-methylpiperidine-1-carboxylate
CID 86655868
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
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-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655728
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
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
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate (CID 123876844) is tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate is CN(C(=O)N(C)[C@@H]1CN(C(=O)C2(CNC(=O)OC(C)(C)C)CCOCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate?
The InChIKey is MVSDCMQOYZMZGL-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H39F7N4O5/c1-30(2,3)49-28(46)41-19-31(10-12-48-13-11-31)27(45)44-17-25(20-6-8-23(34)9-7-20)26(18-44)43(5)29(47)42(4)24-15-21(32(35,36)37)14-22(16-24)33(38,39)40/h6-9,14-16,25-26H,10-13,17-19H2,1-5H3,(H,41,46)/t25-,26+/m0/s1.
What are the key properties of tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate?
tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate has a molecular weight of 704.68 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate is sourced from PubChem (CID 123876844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).