4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide

C23H21ClF3N3O3 — CID 155532328

IUPAC4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)c2cc3ccccc3o2)CC(C)N1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H21ClF3N3O3/c1-13-11-29(21(31)20-9-15-5-3-4-6-19(15)33-20)12-14(2)30(13)22(32)28-16-7-8-18(24)17(10-16)23(25,26)27/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)
InChIKeyFUAYIXAPIVZYCM-UHFFFAOYSA-N
MW479.89 g/mol
LogP5.87
Rot. Bonds2

About 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide

4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 155532328) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide
PubChem CID155532328
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Name4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)c2cc3ccccc3o2)CC(C)N1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H21ClF3N3O3/c1-13-11-29(21(31)20-9-15-5-3-4-6-19(15)33-20)12-14(2)30(13)22(32)28-16-7-8-18(24)17(10-16)23(25,26)27/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)
InChIKeyFUAYIXAPIVZYCM-UHFFFAOYSA-N
XLogP5.87
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide (CID 155532328) is 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide is CC1CN(C(=O)c2cc3ccccc3o2)CC(C)N1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is FUAYIXAPIVZYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-13-11-29(21(31)20-9-15-5-3-4-6-19(15)33-20)12-14(2)30(13)22(32)28-16-7-8-18(24)17(10-16)23(25,26)27/h3-10,13-14H,11-12H2,1-2H3,(H,28,32).
What are the key properties of 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide?
4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-carbonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 155532328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).