tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate

C24H26Cl2F3N3O3 — CID 69431133

IUPACtert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate
SMILESCN(Cc1cc(Cl)cc(Cl)c1)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1c1c(F)cc(F)cc1F
InChIInChI=1S/C24H26Cl2F3N3O3/c1-24(2,3)35-23(34)31-5-6-32(21-18(28)10-17(27)11-19(21)29)20(13-31)22(33)30(4)12-14-7-15(25)9-16(26)8-14/h7-11,20H,5-6,12-13H2,1-4H3
InChIKeyZVCRBUUYAWUTFO-UHFFFAOYSA-N
MW532.39 g/mol
LogP5.49
Rot. Bonds4

About tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate

tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate (PubChem CID 69431133) has the molecular formula C24H26Cl2F3N3O3 and a molecular weight of 532.39 g/mol. Its IUPAC name is tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate
PubChem CID69431133
Molecular FormulaC24H26Cl2F3N3O3
Molecular Weight532.39 g/mol
Exact Mass531.13
IUPAC Nametert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate
SMILESCN(Cc1cc(Cl)cc(Cl)c1)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1c1c(F)cc(F)cc1F
InChIInChI=1S/C24H26Cl2F3N3O3/c1-24(2,3)35-23(34)31-5-6-32(21-18(28)10-17(27)11-19(21)29)20(13-31)22(33)30(4)12-14-7-15(25)9-16(26)8-14/h7-11,20H,5-6,12-13H2,1-4H3
InChIKeyZVCRBUUYAWUTFO-UHFFFAOYSA-N
XLogP5.49
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167074
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate (CID 69431133) is tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate is CN(Cc1cc(Cl)cc(Cl)c1)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1c1c(F)cc(F)cc1F.
What is the InChIKey of tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate?
The InChIKey is ZVCRBUUYAWUTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3N3O3/c1-24(2,3)35-23(34)31-5-6-32(21-18(28)10-17(27)11-19(21)29)20(13-31)22(33)30(4)12-14-7-15(25)9-16(26)8-14/h7-11,20H,5-6,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate?
tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate has a molecular weight of 532.39 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 69431133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).