tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate

C33H38F4N4O4 — CID 67265095

IUPACtert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CC2CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H38F4N4O4/c1-32(2,3)45-30(42)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-40(29)19-25-10-7-15-41(25)31(43)44-21-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,20,23,25H,7,10,13-17,19,21H2,1-3H3
InChIKeyVHZIDRWWTUPRNF-UHFFFAOYSA-N
MW630.68 g/mol
LogP7.62
Rot. Bonds6

About tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67265095) has the molecular formula C33H38F4N4O4 and a molecular weight of 630.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67265095
Molecular FormulaC33H38F4N4O4
Molecular Weight630.68 g/mol
Exact Mass630.28
IUPAC Nametert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CC2CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H38F4N4O4/c1-32(2,3)45-30(42)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-40(29)19-25-10-7-15-41(25)31(43)44-21-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,20,23,25H,7,10,13-17,19,21H2,1-3H3
InChIKeyVHZIDRWWTUPRNF-UHFFFAOYSA-N
XLogP7.62
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate (CID 67265095) is tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CC2CCCN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VHZIDRWWTUPRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N4O4/c1-32(2,3)45-30(42)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-40(29)19-25-10-7-15-41(25)31(43)44-21-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,20,23,25H,7,10,13-17,19,21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 630.68 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67265095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).