tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate

C24H27F4N3O3 — CID 67231302

IUPACtert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F4N3O3/c1-14-9-16(24(26,27)28)11-18(10-14)29-21(32)30-20-13-31(22(33)34-23(2,3)4)12-19(20)15-5-7-17(25)8-6-15/h5-11,19-20H,12-13H2,1-4H3,(H2,29,30,32)/t19-,20+/m0/s1
InChIKeySKJKZTXFSWIJQM-VQTJNVASSA-N
MW481.49 g/mol
LogP5.68
Rot. Bonds3

About tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 67231302) has the molecular formula C24H27F4N3O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate
PubChem CID67231302
Molecular FormulaC24H27F4N3O3
Molecular Weight481.49 g/mol
Exact Mass481.20
IUPAC Nametert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F4N3O3/c1-14-9-16(24(26,27)28)11-18(10-14)29-21(32)30-20-13-31(22(33)34-23(2,3)4)12-19(20)15-5-7-17(25)8-6-15/h5-11,19-20H,12-13H2,1-4H3,(H2,29,30,32)/t19-,20+/m0/s1
InChIKeySKJKZTXFSWIJQM-VQTJNVASSA-N
XLogP5.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-Fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696231
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide
CID 73265456
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
3-{4-[3-(3-Fluoro-5-trifluoromethyl-phenyl)-ureido]-piperidin-1-ylmethyl}-8-aza-bicyclo[3.2.1]oct-2-ene-8-carboxylic acid ethyl ester
CID 44446438
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
CID 44534623
Tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 127097946
1-(4-Fluorophenyl)-3-[[1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea
CID 22327586
Tert-butyl 2-[[2-amino-5-(4-fluorophenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124186458
tert-butyl 2-[[2-amino-5-(4-fluorophenyl)phenyl]carbamoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 124186601
Tert-butyl 8-[[2-amino-5-(4-fluorophenyl)phenyl]carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 124186679
Ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 3451027

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate (CID 67231302) is tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate is Cc1cc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate?
The InChIKey is SKJKZTXFSWIJQM-VQTJNVASSA-N. The full InChI is InChI=1S/C24H27F4N3O3/c1-14-9-16(24(26,27)28)11-18(10-14)29-21(32)30-20-13-31(22(33)34-23(2,3)4)12-19(20)15-5-7-17(25)8-6-15/h5-11,19-20H,12-13H2,1-4H3,(H2,29,30,32)/t19-,20+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 481.49 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67231302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).