tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate

C28H33F4N3O5 — CID 169133579

IUPACtert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(C(F)(F)F)ccc2F)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H33F4N3O5/c1-26(2,3)39-24(37)33-22-10-7-17(19-16-18(28(30,31)32)8-9-21(19)29)15-20(22)23(36)34-11-13-35(14-12-34)25(38)40-27(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,33,37)
InChIKeyPQRLBGQJNPYJTK-UHFFFAOYSA-N
MW567.58 g/mol
LogP6.55
Rot. Bonds3

About tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 169133579) has the molecular formula C28H33F4N3O5 and a molecular weight of 567.58 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate
PubChem CID169133579
Molecular FormulaC28H33F4N3O5
Molecular Weight567.58 g/mol
Exact Mass567.24
IUPAC Nametert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(C(F)(F)F)ccc2F)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H33F4N3O5/c1-26(2,3)39-24(37)33-22-10-7-17(19-16-18(28(30,31)32)8-9-21(19)29)15-20(22)23(36)34-11-13-35(14-12-34)25(38)40-27(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,33,37)
InChIKeyPQRLBGQJNPYJTK-UHFFFAOYSA-N
XLogP6.55
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 164524459
tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 70644364
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
CID 89169377
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate
CID 164524456
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 84558132
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate (CID 169133579) is tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(F)(F)F)ccc2F)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate?
The InChIKey is PQRLBGQJNPYJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N3O5/c1-26(2,3)39-24(37)33-22-10-7-17(19-16-18(28(30,31)32)8-9-21(19)29)15-20(22)23(36)34-11-13-35(14-12-34)25(38)40-27(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,33,37).
What are the key properties of tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 567.58 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 169133579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).