tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate

C33H36F3N3O5 — CID 149493673

IUPACtert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccccc2C(=O)Nc2ccccc2C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H36F3N3O5/c1-32(2,3)44-31(42)39-17-15-38(16-18-39)19-20-43-29-14-7-5-12-26(29)30(41)37-27-13-6-4-11-25(27)28(40)22-23-9-8-10-24(21-23)33(34,35)36/h4-14,21H,15-20,22H2,1-3H3,(H,37,41)
InChIKeyZFPBATCYOJHKIJ-UHFFFAOYSA-N
MW611.66 g/mol
LogP6.31
Rot. Bonds9

About tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 149493673) has the molecular formula C33H36F3N3O5 and a molecular weight of 611.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID149493673
Molecular FormulaC33H36F3N3O5
Molecular Weight611.66 g/mol
Exact Mass611.26
IUPAC Nametert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccccc2C(=O)Nc2ccccc2C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H36F3N3O5/c1-32(2,3)44-31(42)39-17-15-38(16-18-39)19-20-43-29-14-7-5-12-26(29)30(41)37-27-13-6-4-11-25(27)28(40)22-23-9-8-10-24(21-23)33(34,35)36/h4-14,21H,15-20,22H2,1-3H3,(H,37,41)
InChIKeyZFPBATCYOJHKIJ-UHFFFAOYSA-N
XLogP6.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dimethoxy-N-[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]benzamide
CID 162047234
N-[2-(2-piperidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 134110162
N-[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]pentanamide
CID 149202431
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669
N-[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]-3H-indole-4-carboxamide
CID 149040508
N-[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]-1,2-oxazole-5-carboxamide
CID 152924749
2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 15574688
2-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593348
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 69059335
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 149493673) is tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccccc2C(=O)Nc2ccccc2C(=O)Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is ZFPBATCYOJHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O5/c1-32(2,3)44-31(42)39-17-15-38(16-18-39)19-20-43-29-14-7-5-12-26(29)30(41)37-27-13-6-4-11-25(27)28(40)22-23-9-8-10-24(21-23)33(34,35)36/h4-14,21H,15-20,22H2,1-3H3,(H,37,41).
What are the key properties of tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 611.66 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]carbamoyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 149493673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).