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

C24H24F7N3O3 — CID 87318276

IUPACtert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C24H24F7N3O3/c1-22(2,3)37-21(36)34-11-18(13-4-6-16(25)7-5-13)19(12-34)33-20(35)32-17-9-14(23(26,27)28)8-15(10-17)24(29,30)31/h4-10,18-19H,11-12H2,1-3H3,(H2,32,33,35)/t18-,19+/m1/s1
InChIKeyUOENLJJEYRNXCG-MOPGFXCFSA-N
MW535.46 g/mol
LogP6.39
Rot. Bonds3

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

tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 87318276) has the molecular formula C24H24F7N3O3 and a molecular weight of 535.46 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID87318276
Molecular FormulaC24H24F7N3O3
Molecular Weight535.46 g/mol
Exact Mass535.17
IUPAC Nametert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C24H24F7N3O3/c1-22(2,3)37-21(36)34-11-18(13-4-6-16(25)7-5-13)19(12-34)33-20(35)32-17-9-14(23(26,27)28)8-15(10-17)24(29,30)31/h4-10,18-19H,11-12H2,1-3H3,(H2,32,33,35)/t18-,19+/m1/s1
InChIKeyUOENLJJEYRNXCG-MOPGFXCFSA-N
XLogP6.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 87317641
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608
(3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 67230750
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 16757297
tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 66714907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 87318276) is tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is UOENLJJEYRNXCG-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H24F7N3O3/c1-22(2,3)37-21(36)34-11-18(13-4-6-16(25)7-5-13)19(12-34)33-20(35)32-17-9-14(23(26,27)28)8-15(10-17)24(29,30)31/h4-10,18-19H,11-12H2,1-3H3,(H2,32,33,35)/t18-,19+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 535.46 g/mol, XLogP of 6.39, 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-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87318276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).