tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate

C23H25ClF3N3O3 — CID 127043326

IUPACtert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C23H25ClF3N3O3/c1-22(2,3)33-21(32)29-11-12-30(19(14-29)15-7-5-4-6-8-15)20(31)28-18-13-16(23(25,26)27)9-10-17(18)24/h4-10,13,19H,11-12,14H2,1-3H3,(H,28,31)
InChIKeyNMVJCHBDJCQFAQ-UHFFFAOYSA-N
MW483.92 g/mol
LogP6.18
Rot. Bonds2

About tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate

tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate (PubChem CID 127043326) has the molecular formula C23H25ClF3N3O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate
PubChem CID127043326
Molecular FormulaC23H25ClF3N3O3
Molecular Weight483.92 g/mol
Exact Mass483.15
IUPAC Nametert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C23H25ClF3N3O3/c1-22(2,3)33-21(32)29-11-12-30(19(14-29)15-7-5-4-6-8-15)20(31)28-18-13-16(23(25,26)27)9-10-17(18)24/h4-10,13,19H,11-12,14H2,1-3H3,(H,28,31)
InChIKeyNMVJCHBDJCQFAQ-UHFFFAOYSA-N
XLogP6.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate (CID 127043326) is tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate?
The InChIKey is NMVJCHBDJCQFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3/c1-22(2,3)33-21(32)29-11-12-30(19(14-29)15-7-5-4-6-8-15)20(31)28-18-13-16(23(25,26)27)9-10-17(18)24/h4-10,13,19H,11-12,14H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate?
tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate has a molecular weight of 483.92 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 127043326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).