4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C29H35FN2O2S — CID 46063028

IUPAC4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C2CN(Cc3ccc(C)s3)CC2CN(CC(C)C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H35FN2O2S/c1-20(2)15-32(29(33)23-6-10-25(30)11-7-23)17-24-16-31(18-27-14-5-21(3)35-27)19-28(24)22-8-12-26(34-4)13-9-22/h5-14,20,24,28H,15-19H2,1-4H3
InChIKeyQMQDNLUOTRZGKD-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.22
Rot. Bonds9

About 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 46063028) has the molecular formula C29H35FN2O2S and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID46063028
Molecular FormulaC29H35FN2O2S
Molecular Weight494.68 g/mol
Exact Mass494.24
IUPAC Name4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C2CN(Cc3ccc(C)s3)CC2CN(CC(C)C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H35FN2O2S/c1-20(2)15-32(29(33)23-6-10-25(30)11-7-23)17-24-16-31(18-27-14-5-21(3)35-27)19-28(24)22-8-12-26(34-4)13-9-22/h5-14,20,24,28H,15-19H2,1-4H3
InChIKeyQMQDNLUOTRZGKD-UHFFFAOYSA-N
XLogP6.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864102
N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42864103
4-fluoro-N-[[(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 92992425
4-fluoro-N-[[4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864009
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428861
4-fluoro-N-[[1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42847815
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428721
N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 92992548
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 92992610
N-(2-methoxyethyl)-N-[[4-(4-methylphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42870031
4-methyl-N-[[1-[(5-methylfuran-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46062966

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 46063028) is 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is COc1ccc(C2CN(Cc3ccc(C)s3)CC2CN(CC(C)C)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is QMQDNLUOTRZGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2S/c1-20(2)15-32(29(33)23-6-10-25(30)11-7-23)17-24-16-31(18-27-14-5-21(3)35-27)19-28(24)22-8-12-26(34-4)13-9-22/h5-14,20,24,28H,15-19H2,1-4H3.
What are the key properties of 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 494.68 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46063028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).