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

C30H29F2N3O3 — CID 93135862

IUPACN-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H]1CCCO1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H29F2N3O3/c1-2-27-25(20-34(19-24-11-8-18-37-24)29(36)21-14-16-22(31)17-15-21)30(38-28-13-7-6-12-26(28)32)35(33-27)23-9-4-3-5-10-23/h3-7,9-10,12-17,24H,2,8,11,18-20H2,1H3/t24-/m0/s1
InChIKeyDOGPOVCVYQYQSD-DEOSSOPVSA-N
MW517.58 g/mol
LogP6.33
Rot. Bonds9

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

N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93135862) has the molecular formula C30H29F2N3O3 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93135862
Molecular FormulaC30H29F2N3O3
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC NameN-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H]1CCCO1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H29F2N3O3/c1-2-27-25(20-34(19-24-11-8-18-37-24)29(36)21-14-16-22(31)17-15-21)30(38-28-13-7-6-12-26(28)32)35(33-27)23-9-4-3-5-10-23/h3-7,9-10,12-17,24H,2,8,11,18-20H2,1H3/t24-/m0/s1
InChIKeyDOGPOVCVYQYQSD-DEOSSOPVSA-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-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136325
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
3-ethyl-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136156
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
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
1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136380
4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98406122
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-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135677
2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069494

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93135862) is N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H]1CCCO1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is DOGPOVCVYQYQSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29F2N3O3/c1-2-27-25(20-34(19-24-11-8-18-37-24)29(36)21-14-16-22(31)17-15-21)30(38-28-13-7-6-12-26(28)32)35(33-27)23-9-4-3-5-10-23/h3-7,9-10,12-17,24H,2,8,11,18-20H2,1H3/t24-/m0/s1.
What are the key properties of N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-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-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93135862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).