N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide

C21H29F3N2O3 — CID 16764023

IUPACN-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide
SMILESCC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H29F3N2O3/c1-13-17(14(2)27)20(21(22,23)24,25-18(28)15-9-5-3-6-10-15)19(29)26(13)16-11-7-4-8-12-16/h15-16H,3-12H2,1-2H3,(H,25,28)
InChIKeyNZBDHGYNAKFCTB-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.02
Rot. Bonds4

About N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide

N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide (PubChem CID 16764023) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide
PubChem CID16764023
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC NameN-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide
SMILESCC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H29F3N2O3/c1-13-17(14(2)27)20(21(22,23)24,25-18(28)15-9-5-3-6-10-15)19(29)26(13)16-11-7-4-8-12-16/h15-16H,3-12H2,1-2H3,(H,25,28)
InChIKeyNZBDHGYNAKFCTB-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide (CID 16764023) is N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide is CC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide?
The InChIKey is NZBDHGYNAKFCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-13-17(14(2)27)20(21(22,23)24,25-18(28)15-9-5-3-6-10-15)19(29)26(13)16-11-7-4-8-12-16/h15-16H,3-12H2,1-2H3,(H,25,28).
What are the key properties of N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide?
N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide has a molecular weight of 414.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 16764023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).