Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate

C33H38F4N4O4 — CID 67264884

IUPACbenzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)C2=NC(=CN2C3CCCN(C3)C(=O)OCC4=CC=CC=C4)C5=CC(=C(C=C5)F)C(F)(F)F
InChIInChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-41(29)25-10-7-15-40(19-25)30(42)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
InChIKeyOPKVUYXYGYRILZ-UHFFFAOYSA-N
MW630.70 g/mol
LogP6.00
Rot. Bonds8

About Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate

Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 67264884) has the molecular formula C33H38F4N4O4 and a molecular weight of 630.70 g/mol. Its IUPAC name is benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound NameBenzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
PubChem CID67264884
Molecular FormulaC33H38F4N4O4
Molecular Weight630.70 g/mol
Exact Mass630.28
IUPAC Namebenzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)C2=NC(=CN2C3CCCN(C3)C(=O)OCC4=CC=CC=C4)C5=CC(=C(C=C5)F)C(F)(F)F
InChIInChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-41(29)25-10-7-15-40(19-25)30(42)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
InChIKeyOPKVUYXYGYRILZ-UHFFFAOYSA-N
XLogP6.00
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity996

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 67264884) is benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC1)C2=NC(=CN2C3CCCN(C3)C(=O)OCC4=CC=CC=C4)C5=CC(=C(C=C5)F)C(F)(F)F.
What is the InChIKey of Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OPKVUYXYGYRILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N4O4/c1-32(2,3)45-31(43)39-16-13-23(14-17-39)29-38-28(24-11-12-27(34)26(18-24)33(35,36)37)20-41(29)25-10-7-15-40(19-25)30(42)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 Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 630.70 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67264884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).