N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide

C22H27F2N3O2 — CID 58094697

IUPACN-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide
SMILESCC(C)(C)C1CCC(NC(=O)C2=NCC=C2NC(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H27F2N3O2/c1-22(2,3)13-7-9-14(10-8-13)26-21(29)19-17(11-12-25-19)27-20(28)18-15(23)5-4-6-16(18)24/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyQYSIISNNKPBTTK-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.75
Rot. Bonds4

About N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide

N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide (PubChem CID 58094697) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide
PubChem CID58094697
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC NameN-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide
SMILESCC(C)(C)C1CCC(NC(=O)C2=NCC=C2NC(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H27F2N3O2/c1-22(2,3)13-7-9-14(10-8-13)26-21(29)19-17(11-12-25-19)27-20(28)18-15(23)5-4-6-16(18)24/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyQYSIISNNKPBTTK-UHFFFAOYSA-N
XLogP3.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-4-(1-phenylethyl)benzamide
CID 89581602
Benzamide, N-(4-tert-butylcyclohexyl)-
CID 35959
4-tert-butyl-N-[3-oxo-3-(1-phenylethylamino)propyl]benzamide
CID 4788654
4-tert-butyl-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 3554971
4-tert-butyl-N-[3-[(2-fluorophenyl)methyl-methylamino]-3-oxopropyl]benzamide
CID 4788176
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680924
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681248
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42681269
1-benzoyl-4-(3-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42681273
1-(2-Fluorobenzoyl)-4-(3-fluorophenyl)-N-(propan-2-YL)pyrrolidine-3-carboxamide
CID 42681275
1-(2-fluorobenzoyl)-4-(3-fluorophenyl)-N-propylpyrrolidine-3-carboxamide
CID 42681286
2,5-difluoro-N-[(2-oxo-3,4,5,6-tetrahydro-1H-cyclopenta[b]pyridin-4a-yl)methyl]benzamide
CID 91920210

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide (CID 58094697) is N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide is CC(C)(C)C1CCC(NC(=O)C2=NCC=C2NC(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide?
The InChIKey is QYSIISNNKPBTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-22(2,3)13-7-9-14(10-8-13)26-21(29)19-17(11-12-25-19)27-20(28)18-15(23)5-4-6-16(18)24/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide?
N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-4-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 58094697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).