N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide

C28H27F2N3O2 — CID 51068939

IUPACN-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(Cc2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2F)C(C)C)cc1
InChIInChI=1S/C28H27F2N3O2/c1-18(2)32(27(34)21-12-10-19(3)11-13-21)17-24-20(4)31-33(23-8-6-5-7-9-23)28(24)35-26-15-14-22(29)16-25(26)30/h5-16,18H,17H2,1-4H3
InChIKeyASFUERNNYXQBPC-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.61
Rot. Bonds7

About N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide

N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 51068939) has the molecular formula C28H27F2N3O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
PubChem CID51068939
Molecular FormulaC28H27F2N3O2
Molecular Weight475.54 g/mol
Exact Mass475.21
IUPAC NameN-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(Cc2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2F)C(C)C)cc1
InChIInChI=1S/C28H27F2N3O2/c1-18(2)32(27(34)21-12-10-19(3)11-13-21)17-24-20(4)31-33(23-8-6-5-7-9-23)28(24)35-26-15-14-22(29)16-25(26)30/h5-16,18H,17H2,1-4H3
InChIKeyASFUERNNYXQBPC-UHFFFAOYSA-N
XLogP6.61
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 51068945
N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93135948
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
CID 42843128
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230911
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 51068930
(2R)-1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93227431
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
CID 42843139
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93135940
3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-methyl-N-propan-2-ylpropanamide
CID 46042659
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218199

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide (CID 51068939) is N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(Cc2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2F)C(C)C)cc1.
What is the InChIKey of N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is ASFUERNNYXQBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O2/c1-18(2)32(27(34)21-12-10-19(3)11-13-21)17-24-20(4)31-33(23-8-6-5-7-9-23)28(24)35-26-15-14-22(29)16-25(26)30/h5-16,18H,17H2,1-4H3.
What are the key properties of N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide?
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 475.54 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 51068939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).