tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate

C22H24ClF3N4O3 — CID 59548810

IUPACtert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24ClF3N4O3/c1-21(2,3)33-20(32)30-9-7-29(8-10-30)18-17(12-16(23)13-27-18)28-19(31)14-5-4-6-15(11-14)22(24,25)26/h4-6,11-13H,7-10H2,1-3H3,(H,28,31)
InChIKeyCMJMSMZKIOSUIK-UHFFFAOYSA-N
MW484.91 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 59548810) has the molecular formula C22H24ClF3N4O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID59548810
Molecular FormulaC22H24ClF3N4O3
Molecular Weight484.91 g/mol
Exact Mass484.15
IUPAC Nametert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24ClF3N4O3/c1-21(2,3)33-20(32)30-9-7-29(8-10-30)18-17(12-16(23)13-27-18)28-19(31)14-5-4-6-15(11-14)22(24,25)26/h4-6,11-13H,7-10H2,1-3H3,(H,28,31)
InChIKeyCMJMSMZKIOSUIK-UHFFFAOYSA-N
XLogP5.06
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.91
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 59548810) is tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2NC(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CMJMSMZKIOSUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3/c1-21(2,3)33-20(32)30-9-7-29(8-10-30)18-17(12-16(23)13-27-18)28-19(31)14-5-4-6-15(11-14)22(24,25)26/h4-6,11-13H,7-10H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 484.91 g/mol, XLogP of 5.06, 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-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59548810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).