N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide

C25H28N2O3 — CID 142279808

IUPACN-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide
SMILESCOc1cccc(-c2c[nH]cc2C(=O)NCC2CCC(c3ccc(O)cc3)CC2)c1
InChIInChI=1S/C25H28N2O3/c1-30-22-4-2-3-20(13-22)23-15-26-16-24(23)25(29)27-14-17-5-7-18(8-6-17)19-9-11-21(28)12-10-19/h2-4,9-13,15-18,26,28H,5-8,14H2,1H3,(H,27,29)
InChIKeyMGXSIUWFLLAGCY-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.10
Rot. Bonds6

About N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide

N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 142279808) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide
PubChem CID142279808
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC NameN-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide
SMILESCOc1cccc(-c2c[nH]cc2C(=O)NCC2CCC(c3ccc(O)cc3)CC2)c1
InChIInChI=1S/C25H28N2O3/c1-30-22-4-2-3-20(13-22)23-15-26-16-24(23)25(29)27-14-17-5-7-18(8-6-17)19-9-11-21(28)12-10-19/h2-4,9-13,15-18,26,28H,5-8,14H2,1H3,(H,27,29)
InChIKeyMGXSIUWFLLAGCY-UHFFFAOYSA-N
XLogP5.10
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide (CID 142279808) is N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide is COc1cccc(-c2c[nH]cc2C(=O)NCC2CCC(c3ccc(O)cc3)CC2)c1.
What is the InChIKey of N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is MGXSIUWFLLAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-30-22-4-2-3-20(13-22)23-15-26-16-24(23)25(29)27-14-17-5-7-18(8-6-17)19-9-11-21(28)12-10-19/h2-4,9-13,15-18,26,28H,5-8,14H2,1H3,(H,27,29).
What are the key properties of N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide?
N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxyphenyl)cyclohexyl]methyl]-4-(3-methoxyphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142279808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).