N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide

C29H30FN3O3 — CID 93135948

IUPACN-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O3/c1-5-20(2)32(28(34)22-15-17-23(30)18-16-22)19-25-21(3)31-33(24-11-7-6-8-12-24)29(25)36-27-14-10-9-13-26(27)35-4/h6-18,20H,5,19H2,1-4H3/t20-/m0/s1
InChIKeyXMSRXGJYGUHYJV-FQEVSTJZSA-N
MW487.58 g/mol
LogP6.56
Rot. Bonds9

About N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide

N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 93135948) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID93135948
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC NameN-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O3/c1-5-20(2)32(28(34)22-15-17-23(30)18-16-22)19-25-21(3)31-33(24-11-7-6-8-12-24)29(25)36-27-14-10-9-13-26(27)35-4/h6-18,20H,5,19H2,1-4H3/t20-/m0/s1
InChIKeyXMSRXGJYGUHYJV-FQEVSTJZSA-N
XLogP6.56
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide
CID 93135957
N-[(2S)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclopropanecarboxamide
CID 93135964
N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide
CID 93135955
N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93136014
N-benzyl-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069000
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 51068939
2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069020
4-fluoro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069031
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 51068945
N,N-diethyl-3-[1-(4-fluorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]propanamide
CID 46042678
N-cyclopropyl-2-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069012
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (CID 93135948) is N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is XMSRXGJYGUHYJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-5-20(2)32(28(34)22-15-17-23(30)18-16-22)19-25-21(3)31-33(24-11-7-6-8-12-24)29(25)36-27-14-10-9-13-26(27)35-4/h6-18,20H,5,19H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 487.58 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 93135948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).