tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate

C20H28F3N3O4 — CID 41200103

IUPACtert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)26-10-8-25(9-11-26)17(27)24-12-15-4-6-16(7-5-15)13-29-14-20(21,22)23/h4-7H,8-14H2,1-3H3,(H,24,27)
InChIKeyMBUOUGHPJZJXOD-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 41200103) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID41200103
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Nametert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)26-10-8-25(9-11-26)17(27)24-12-15-4-6-16(7-5-15)13-29-14-20(21,22)23/h4-7H,8-14H2,1-3H3,(H,24,27)
InChIKeyMBUOUGHPJZJXOD-UHFFFAOYSA-N
XLogP3.53
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(furan-2-carbonyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
CID 41199927
tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
CID 55527464
4-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
CID 41199851
4-N-phenyl-1-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 41199883
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
tert-butyl 4-(furan-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 127575362
tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 54156094
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 30087660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate (CID 41200103) is tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is MBUOUGHPJZJXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-19(2,3)30-18(28)26-10-8-25(9-11-26)17(27)24-12-15-4-6-16(7-5-15)13-29-14-20(21,22)23/h4-7H,8-14H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 41200103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).