N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide

C21H30F3N5O — CID 24683929

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(CC(F)(F)F)CC2)n(C2CCCCC2)c1C
InChIInChI=1S/C21H30F3N5O/c1-15-16(2)29(17-6-4-3-5-7-17)20(18(15)12-25)26-19(30)13-27-8-10-28(11-9-27)14-21(22,23)24/h17H,3-11,13-14H2,1-2H3,(H,26,30)
InChIKeyWZVVJHZFXNCDPI-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.60
Rot. Bonds5

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide (PubChem CID 24683929) has the molecular formula C21H30F3N5O and a molecular weight of 425.50 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
PubChem CID24683929
Molecular FormulaC21H30F3N5O
Molecular Weight425.50 g/mol
Exact Mass425.24
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(CC(F)(F)F)CC2)n(C2CCCCC2)c1C
InChIInChI=1S/C21H30F3N5O/c1-15-16(2)29(17-6-4-3-5-7-17)20(18(15)12-25)26-19(30)13-27-8-10-28(11-9-27)14-21(22,23)24/h17H,3-11,13-14H2,1-2H3,(H,26,30)
InChIKeyWZVVJHZFXNCDPI-UHFFFAOYSA-N
XLogP3.60
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide (CID 24683929) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCN(CC(F)(F)F)CC2)n(C2CCCCC2)c1C.
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
The InChIKey is WZVVJHZFXNCDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O/c1-15-16(2)29(17-6-4-3-5-7-17)20(18(15)12-25)26-19(30)13-27-8-10-28(11-9-27)14-21(22,23)24/h17H,3-11,13-14H2,1-2H3,(H,26,30).
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide has a molecular weight of 425.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24683929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).