1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide

C32H48N2O2 — CID 71566779

IUPAC1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC2(C)COC2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C32H48N2O2/c1-22-27(29(35)33-19-32(8)20-36-21-32)17-28(34(22)18-23-12-10-9-11-13-23)24-14-25(30(2,3)4)16-26(15-24)31(5,6)7/h14-17,23H,9-13,18-21H2,1-8H3,(H,33,35)
InChIKeyXOMAJSOMBFNLCX-UHFFFAOYSA-N
MW492.75 g/mol
LogP7.41
Rot. Bonds6

About 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide

1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide (PubChem CID 71566779) has the molecular formula C32H48N2O2 and a molecular weight of 492.75 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
PubChem CID71566779
Molecular FormulaC32H48N2O2
Molecular Weight492.75 g/mol
Exact Mass492.37
IUPAC Name1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC2(C)COC2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C32H48N2O2/c1-22-27(29(35)33-19-32(8)20-36-21-32)17-28(34(22)18-23-12-10-9-11-13-23)24-14-25(30(2,3)4)16-26(15-24)31(5,6)7/h14-17,23H,9-13,18-21H2,1-8H3,(H,33,35)
InChIKeyXOMAJSOMBFNLCX-UHFFFAOYSA-N
XLogP7.41
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
CID 118544985
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 149175856
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide
CID 123231266
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
5-(8-tert-butyl-1,4,4-trimethyl-2-oxo-3H-quinolin-6-yl)-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 71582246
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
CID 162621686
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
CID 70913497
5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 71581820
5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide
CID 146357438

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide (CID 71566779) is 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide is Cc1c(C(=O)NCC2(C)COC2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is XOMAJSOMBFNLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O2/c1-22-27(29(35)33-19-32(8)20-36-21-32)17-28(34(22)18-23-12-10-9-11-13-23)24-14-25(30(2,3)4)16-26(15-24)31(5,6)7/h14-17,23H,9-13,18-21H2,1-8H3,(H,33,35).
What are the key properties of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide?
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 492.75 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 71566779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).