N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C30H29F2N3O3 — CID 93135677

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H29F2N3O3/c1-2-28-27(20-34(19-26-12-7-17-37-26)29(36)21-8-6-9-23(32)18-21)30(38-25-10-4-3-5-11-25)35(33-28)24-15-13-22(31)14-16-24/h3-6,8-11,13-16,18,26H,2,7,12,17,19-20H2,1H3/t26-/m0/s1
InChIKeyPIAGIMPXDCBJKC-SANMLTNESA-N
MW517.58 g/mol
LogP6.33
Rot. Bonds9

About N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93135677) has the molecular formula C30H29F2N3O3 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93135677
Molecular FormulaC30H29F2N3O3
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H29F2N3O3/c1-2-28-27(20-34(19-26-12-7-17-37-26)29(36)21-8-6-9-23(32)18-21)30(38-25-10-4-3-5-11-25)35(33-28)24-15-13-22(31)14-16-24/h3-6,8-11,13-16,18,26H,2,7,12,17,19-20H2,1H3/t26-/m0/s1
InChIKeyPIAGIMPXDCBJKC-SANMLTNESA-N
XLogP6.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
CID 93135665
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135679
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 71958815
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135905
N-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136337
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136168
N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93135643
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862
N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135645
N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136325

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93135677) is N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is PIAGIMPXDCBJKC-SANMLTNESA-N. The full InChI is InChI=1S/C30H29F2N3O3/c1-2-28-27(20-34(19-26-12-7-17-37-26)29(36)21-8-6-9-23(32)18-21)30(38-25-10-4-3-5-11-25)35(33-28)24-15-13-22(31)14-16-24/h3-6,8-11,13-16,18,26H,2,7,12,17,19-20H2,1H3/t26-/m0/s1.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 517.58 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93135677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).