4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide

C22H25ClF3N3O — CID 44574010

IUPAC4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H25ClF3N3O/c1-15(2)27-21(30)29-13-11-28(12-14-29)20(16-7-9-17(23)10-8-16)18-5-3-4-6-19(18)22(24,25)26/h3-10,15,20H,11-14H2,1-2H3,(H,27,30)
InChIKeyKAAIWQLWLKGBAK-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.18
Rot. Bonds4

About 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 44574010) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID44574010
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H25ClF3N3O/c1-15(2)27-21(30)29-13-11-28(12-14-29)20(16-7-9-17(23)10-8-16)18-5-3-4-6-19(18)22(24,25)26/h3-10,15,20H,11-14H2,1-2H3,(H,27,30)
InChIKeyKAAIWQLWLKGBAK-UHFFFAOYSA-N
XLogP5.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 44574010) is 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is KAAIWQLWLKGBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O/c1-15(2)27-21(30)29-13-11-28(12-14-29)20(16-7-9-17(23)10-8-16)18-5-3-4-6-19(18)22(24,25)26/h3-10,15,20H,11-14H2,1-2H3,(H,27,30).
What are the key properties of 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 439.91 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 44574010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).