N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide

C24H27FN2O2 — CID 142280115

IUPACN-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide
SMILESO=C(NCC1CCC(C2=CCCC=C2)CC1)c1c[nH]cc1-c1ccc(F)c(O)c1
InChIInChI=1S/C24H27FN2O2/c25-22-11-10-19(12-23(22)28)20-14-26-15-21(20)24(29)27-13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h2,4-5,10-12,14-16,18,26,28H,1,3,6-9,13H2,(H,27,29)
InChIKeyVWEFLABJISNDSL-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.34
Rot. Bonds5

About N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide

N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 142280115) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide
PubChem CID142280115
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC NameN-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide
SMILESO=C(NCC1CCC(C2=CCCC=C2)CC1)c1c[nH]cc1-c1ccc(F)c(O)c1
InChIInChI=1S/C24H27FN2O2/c25-22-11-10-19(12-23(22)28)20-14-26-15-21(20)24(29)27-13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h2,4-5,10-12,14-16,18,26,28H,1,3,6-9,13H2,(H,27,29)
InChIKeyVWEFLABJISNDSL-UHFFFAOYSA-N
XLogP5.34
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide (CID 142280115) is N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide is O=C(NCC1CCC(C2=CCCC=C2)CC1)c1c[nH]cc1-c1ccc(F)c(O)c1.
What is the InChIKey of N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is VWEFLABJISNDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c25-22-11-10-19(12-23(22)28)20-14-26-15-21(20)24(29)27-13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h2,4-5,10-12,14-16,18,26,28H,1,3,6-9,13H2,(H,27,29).
What are the key properties of N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide?
N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142280115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).