N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide

C29H34FN3O4 — CID 142771440

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide
SMILESCCn1nccc1CNC(=O)C1CCC(Oc2ccc3c(c2)CCC(c2cccc(OC)c2F)O3)CC1
InChIInChI=1S/C29H34FN3O4/c1-3-33-21(15-16-32-33)18-31-29(34)19-7-10-22(11-8-19)36-23-12-14-25-20(17-23)9-13-26(37-25)24-5-4-6-27(35-2)28(24)30/h4-6,12,14-17,19,22,26H,3,7-11,13,18H2,1-2H3,(H,31,34)
InChIKeyUPSMCNRVMGEJKE-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.37
Rot. Bonds8

About N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide

N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide (PubChem CID 142771440) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide
PubChem CID142771440
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide
SMILESCCn1nccc1CNC(=O)C1CCC(Oc2ccc3c(c2)CCC(c2cccc(OC)c2F)O3)CC1
InChIInChI=1S/C29H34FN3O4/c1-3-33-21(15-16-32-33)18-31-29(34)19-7-10-22(11-8-19)36-23-12-14-25-20(17-23)9-13-26(37-25)24-5-4-6-27(35-2)28(24)30/h4-6,12,14-17,19,22,26H,3,7-11,13,18H2,1-2H3,(H,31,34)
InChIKeyUPSMCNRVMGEJKE-UHFFFAOYSA-N
XLogP5.37
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide (CID 142771440) is N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide is CCn1nccc1CNC(=O)C1CCC(Oc2ccc3c(c2)CCC(c2cccc(OC)c2F)O3)CC1.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide?
The InChIKey is UPSMCNRVMGEJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-3-33-21(15-16-32-33)18-31-29(34)19-7-10-22(11-8-19)36-23-12-14-25-20(17-23)9-13-26(37-25)24-5-4-6-27(35-2)28(24)30/h4-6,12,14-17,19,22,26H,3,7-11,13,18H2,1-2H3,(H,31,34).
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide?
N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 142771440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).