ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate

C22H24F2N2O4 — CID 58091084

IUPACethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)C2=NCC=C2NC(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H24F2N2O4/c1-2-30-22(29)14-8-6-13(7-9-14)12-18(27)20-17(10-11-25-20)26-21(28)19-15(23)4-3-5-16(19)24/h3-5,10,13-14H,2,6-9,11-12H2,1H3,(H,26,28)
InChIKeyHTZFGOPVHIUQBP-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.36
Rot. Bonds7

About ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate

ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 58091084) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID58091084
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Nameethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)C2=NCC=C2NC(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H24F2N2O4/c1-2-30-22(29)14-8-6-13(7-9-14)12-18(27)20-17(10-11-25-20)26-21(28)19-15(23)4-3-5-16(19)24/h3-5,10,13-14H,2,6-9,11-12H2,1H3,(H,26,28)
InChIKeyHTZFGOPVHIUQBP-UHFFFAOYSA-N
XLogP3.36
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2,6-difluoro-N-[5-[2-(4-fluorophenyl)acetyl]-3-methyl-2H-pyrrol-4-yl]benzamide
CID 58091118
N-[5-(3-cyclopropylpropanoyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 58091131
2,6-difluoro-N-[5-[2-(oxan-4-yl)acetyl]-2H-pyrrol-4-yl]benzamide
CID 59156532
N-[5-(2-cyclohexylacetyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 59156534
2,6-difluoro-N-[5-[3-(oxan-4-yl)propanoyl]-2H-pyrrol-4-yl]benzamide
CID 59156538
N-[5-(3-cyclohexylpropanoyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 59156549
4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 68191953
ethyl 4-[[(E)-3-[(2,6-difluorobenzoyl)amino]-2-methyliminopent-3-enoyl]amino]cyclohexane-1-carboxylate
CID 88276237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 58091084) is ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)C2=NCC=C2NC(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is HTZFGOPVHIUQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-2-30-22(29)14-8-6-13(7-9-14)12-18(27)20-17(10-11-25-20)26-21(28)19-15(23)4-3-5-16(19)24/h3-5,10,13-14H,2,6-9,11-12H2,1H3,(H,26,28).
What are the key properties of ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(2,6-difluorobenzoyl)amino]-2H-pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58091084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).