4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H34FN3O3 — CID 3897508

IUPAC4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)CN(CCN2CCCC2)C(=O)c2ccc(F)cc2)o1
InChIInChI=1S/C29H34FN3O3/c1-23-9-14-27(36-23)21-32(18-15-24-7-3-2-4-8-24)28(34)22-33(20-19-31-16-5-6-17-31)29(35)25-10-12-26(30)13-11-25/h2-4,7-14H,5-6,15-22H2,1H3
InChIKeyYFMNFXGSMRKOGX-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.54
Rot. Bonds11

About 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 3897508) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID3897508
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)CN(CCN2CCCC2)C(=O)c2ccc(F)cc2)o1
InChIInChI=1S/C29H34FN3O3/c1-23-9-14-27(36-23)21-32(18-15-24-7-3-2-4-8-24)28(34)22-33(20-19-31-16-5-6-17-31)29(35)25-10-12-26(30)13-11-25/h2-4,7-14H,5-6,15-22H2,1H3
InChIKeyYFMNFXGSMRKOGX-UHFFFAOYSA-N
XLogP4.54
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclobutanecarboxamide
CID 4233999
4-fluoro-N-(3-methoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 4284944
N-cyclohexyl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 3610810
N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 3542330
N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide
CID 4675633
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 4143495
4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 3938654
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 4056444
N-butyl-4-methyl-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 3367998
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 3955225
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 5086130
4-methyl-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3939552

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 3897508) is 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CCN2CCCC2)C(=O)c2ccc(F)cc2)o1.
What is the InChIKey of 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is YFMNFXGSMRKOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-23-9-14-27(36-23)21-32(18-15-24-7-3-2-4-8-24)28(34)22-33(20-19-31-16-5-6-17-31)29(35)25-10-12-26(30)13-11-25/h2-4,7-14H,5-6,15-22H2,1H3.
What are the key properties of 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 3897508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).