tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate

C26H27F8N3O3 — CID 87318112

IUPACtert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F8N3O3/c1-24(2,3)40-23(39)37-12-19(18-7-6-16(27)11-20(18)28)21(13-37)36(5)22(38)35(4)17-9-14(25(29,30)31)8-15(10-17)26(32,33)34/h6-11,19,21H,12-13H2,1-5H3/t19-,21+/m0/s1
InChIKeyNGAQYQTZQBRYPI-PZJWPPBQSA-N
MW581.50 g/mol
LogP6.89
Rot. Bonds3

About tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 87318112) has the molecular formula C26H27F8N3O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
PubChem CID87318112
Molecular FormulaC26H27F8N3O3
Molecular Weight581.50 g/mol
Exact Mass581.19
IUPAC Nametert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F8N3O3/c1-24(2,3)40-23(39)37-12-19(18-7-6-16(27)11-20(18)28)21(13-37)36(5)22(38)35(4)17-9-14(25(29,30)31)8-15(10-17)26(32,33)34/h6-11,19,21H,12-13H2,1-5H3/t19-,21+/m0/s1
InChIKeyNGAQYQTZQBRYPI-PZJWPPBQSA-N
XLogP6.89
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(3S,4R)-4-(4-fluorophenyl)-1-(4-fluoropiperidine-4-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655840
(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 87318113
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
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
tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990691
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
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
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate (CID 87318112) is tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate is CN(C(=O)N(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is NGAQYQTZQBRYPI-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H27F8N3O3/c1-24(2,3)40-23(39)37-12-19(18-7-6-16(27)11-20(18)28)21(13-37)36(5)22(38)35(4)17-9-14(25(29,30)31)8-15(10-17)26(32,33)34/h6-11,19,21H,12-13H2,1-5H3/t19-,21+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 581.50 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87318112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).