N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide

C31H31FN4O4 — CID 69312939

IUPACN-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1(C(=O)NC2CCN(c3cc(F)ccc3-n3cccc3)CC2=O)CCCCC1)c1cc2ccccc2o1
InChIInChI=1S/C31H31FN4O4/c32-22-10-11-24(35-15-6-7-16-35)25(19-22)36-17-12-23(26(37)20-36)33-30(39)31(13-4-1-5-14-31)34-29(38)28-18-21-8-2-3-9-27(21)40-28/h2-3,6-11,15-16,18-19,23H,1,4-5,12-14,17,20H2,(H,33,39)(H,34,38)
InChIKeyCGHNNHDDHNRQCB-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.76
Rot. Bonds6

About N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide

N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide (PubChem CID 69312939) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
PubChem CID69312939
Molecular FormulaC31H31FN4O4
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC NameN-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1(C(=O)NC2CCN(c3cc(F)ccc3-n3cccc3)CC2=O)CCCCC1)c1cc2ccccc2o1
InChIInChI=1S/C31H31FN4O4/c32-22-10-11-24(35-15-6-7-16-35)25(19-22)36-17-12-23(26(37)20-36)33-30(39)31(13-4-1-5-14-31)34-29(38)28-18-21-8-2-3-9-27(21)40-28/h2-3,6-11,15-16,18-19,23H,1,4-5,12-14,17,20H2,(H,33,39)(H,34,38)
InChIKeyCGHNNHDDHNRQCB-UHFFFAOYSA-N
XLogP4.76
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[1-[2-(3,3-dimethyl-2-oxoazetidin-1-yl)phenyl]-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
CID 10437710
N-[1-(cyclopropylmethylcarbamoyl)cyclopentyl]-1-benzofuran-2-carboxamide
CID 71977522
N-[1-(4-fluorophenyl)cyclopentyl]-1-benzofuran-2-carboxamide
CID 51126172
N-[1-[[1-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]furan-2-carboxamide
CID 69313294
6-methyl-N-[1-[[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-5,7a-dihydroimidazo[2,1-b][1,3]oxazole-5-carboxamide
CID 91411713
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 110900182
N-(2-fluorocyclopentyl)-1-benzofuran-2-carboxamide
CID 126857780
N-[2-(1-benzofuran-2-carbonylamino)cyclohexyl]-1-benzofuran-2-carboxamide
CID 171722189
benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate
CID 69315476
1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide
CID 69311778
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-5-fluoro-1-benzofuran-2-carboxamide
CID 86967753
N-(5-chloro-2-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 7922537

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide (CID 69312939) is N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide is O=C(NC1(C(=O)NC2CCN(c3cc(F)ccc3-n3cccc3)CC2=O)CCCCC1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is CGHNNHDDHNRQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4/c32-22-10-11-24(35-15-6-7-16-35)25(19-22)36-17-12-23(26(37)20-36)33-30(39)31(13-4-1-5-14-31)34-29(38)28-18-21-8-2-3-9-27(21)40-28/h2-3,6-11,15-16,18-19,23H,1,4-5,12-14,17,20H2,(H,33,39)(H,34,38).
What are the key properties of N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(5-fluoro-2-pyrrol-1-ylphenyl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69312939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).