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

C26H27F8N3O3 — CID 87318113

IUPAC(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)N(C)[C@@H]1C(C(C)(C)C)N(C(=O)O)C[C@H]1c1ccc(F)cc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F8N3O3/c1-24(2,3)21-20(18(12-37(21)23(39)40)17-7-6-15(27)11-19(17)28)36(5)22(38)35(4)16-9-13(25(29,30)31)8-14(10-16)26(32,33)34/h6-11,18,20-21H,12H2,1-5H3,(H,39,40)/t18-,20-,21?/m0/s1
InChIKeyVQYIYYVRBCKLEE-WZENJKSDSA-N
MW581.50 g/mol
LogP7.05
Rot. Bonds3

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

(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 87318113) has the molecular formula C26H27F8N3O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID87318113
Molecular FormulaC26H27F8N3O3
Molecular Weight581.50 g/mol
Exact Mass581.19
IUPAC Name(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)N(C)[C@@H]1C(C(C)(C)C)N(C(=O)O)C[C@H]1c1ccc(F)cc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F8N3O3/c1-24(2,3)21-20(18(12-37(21)23(39)40)17-7-6-15(27)11-19(17)28)36(5)22(38)35(4)16-9-13(25(29,30)31)8-14(10-16)26(32,33)34/h6-11,18,20-21H,12H2,1-5H3,(H,39,40)/t18-,20-,21?/m0/s1
InChIKeyVQYIYYVRBCKLEE-WZENJKSDSA-N
XLogP7.05
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 87318112
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 87317727
(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87318473
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655709
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-methylsulfonylpyrrolidin-3-yl]-1,3-dimethylurea
CID 123155241
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride
CID 86655712
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123696401
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
4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 123610484
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87318265
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
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 (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid (CID 87318113) is (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid is CN(C(=O)N(C)[C@@H]1C(C(C)(C)C)N(C(=O)O)C[C@H]1c1ccc(F)cc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is VQYIYYVRBCKLEE-WZENJKSDSA-N. The full InChI is InChI=1S/C26H27F8N3O3/c1-24(2,3)21-20(18(12-37(21)23(39)40)17-7-6-15(27)11-19(17)28)36(5)22(38)35(4)16-9-13(25(29,30)31)8-14(10-16)26(32,33)34/h6-11,18,20-21H,12H2,1-5H3,(H,39,40)/t18-,20-,21?/m0/s1.
What are the key properties of (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 581.50 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87318113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).