N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

C36H41N3O3 — CID 3174502

IUPACN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccc(-c3ccccc3)[nH]2)c2ccc(C3CCCCC3)cc2)o1
InChIInChI=1S/C36H41N3O3/c1-25-17-24-33(42-25)34(35(40)37-29-15-9-4-10-16-29)39(30-20-18-27(19-21-30)26-11-5-2-6-12-26)36(41)32-23-22-31(38-32)28-13-7-3-8-14-28/h3,7-8,13-14,17-24,26,29,34,38H,2,4-6,9-12,15-16H2,1H3,(H,37,40)
InChIKeyIMUXWRMHDSRMCT-UHFFFAOYSA-N
MW563.74 g/mol
LogP8.47
Rot. Bonds8

About N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3174502) has the molecular formula C36H41N3O3 and a molecular weight of 563.74 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3174502
Molecular FormulaC36H41N3O3
Molecular Weight563.74 g/mol
Exact Mass563.31
IUPAC NameN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccc(-c3ccccc3)[nH]2)c2ccc(C3CCCCC3)cc2)o1
InChIInChI=1S/C36H41N3O3/c1-25-17-24-33(42-25)34(35(40)37-29-15-9-4-10-16-29)39(30-20-18-27(19-21-30)26-11-5-2-6-12-26)36(41)32-23-22-31(38-32)28-13-7-3-8-14-28/h3,7-8,13-14,17-24,26,29,34,38H,2,4-6,9-12,15-16H2,1H3,(H,37,40)
InChIKeyIMUXWRMHDSRMCT-UHFFFAOYSA-N
XLogP8.47
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 3174502) is N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccc(-c3ccccc3)[nH]2)c2ccc(C3CCCCC3)cc2)o1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is IMUXWRMHDSRMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3/c1-25-17-24-33(42-25)34(35(40)37-29-15-9-4-10-16-29)39(30-20-18-27(19-21-30)26-11-5-2-6-12-26)36(41)32-23-22-31(38-32)28-13-7-3-8-14-28/h3,7-8,13-14,17-24,26,29,34,38H,2,4-6,9-12,15-16H2,1H3,(H,37,40).
What are the key properties of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 8.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3174502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).