2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H24ClF3N4O — CID 20720909

IUPAC2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)C1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24ClF3N4O/c1-20(2,3)17-13-28(18-16(22)5-4-10-26-18)11-12-29(17)19(30)27-15-8-6-14(7-9-15)21(23,24)25/h4-10,17H,11-13H2,1-3H3,(H,27,30)
InChIKeyBMVBTBAPGKRPMF-UHFFFAOYSA-N
MW440.90 g/mol
LogP5.52
Rot. Bonds2

About 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 20720909) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID20720909
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)C1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24ClF3N4O/c1-20(2,3)17-13-28(18-16(22)5-4-10-26-18)11-12-29(17)19(30)27-15-8-6-14(7-9-15)21(23,24)25/h4-10,17H,11-13H2,1-3H3,(H,27,30)
InChIKeyBMVBTBAPGKRPMF-UHFFFAOYSA-N
XLogP5.52
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 20720909) is 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(C)(C)C1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is BMVBTBAPGKRPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c1-20(2,3)17-13-28(18-16(22)5-4-10-26-18)11-12-29(17)19(30)27-15-8-6-14(7-9-15)21(23,24)25/h4-10,17H,11-13H2,1-3H3,(H,27,30).
What are the key properties of 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 440.90 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 20720909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).