N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide

C27H31FN2OS — CID 46063101

IUPACN-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)CC1CN(Cc2sccc2C)CC1c1ccc(C)cc1
InChIInChI=1S/C27H31FN2OS/c1-19-4-8-23(9-5-19)26-17-29(18-27-20(2)12-13-32-27)15-24(26)16-30(21(3)31)14-22-6-10-25(28)11-7-22/h4-13,24,26H,14-18H2,1-3H3
InChIKeyFARGFZFAMCIMCX-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.77
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide

N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 46063101) has the molecular formula C27H31FN2OS and a molecular weight of 450.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
PubChem CID46063101
Molecular FormulaC27H31FN2OS
Molecular Weight450.62 g/mol
Exact Mass450.21
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)CC1CN(Cc2sccc2C)CC1c1ccc(C)cc1
InChIInChI=1S/C27H31FN2OS/c1-19-4-8-23(9-5-19)26-17-29(18-27-20(2)12-13-32-27)15-24(26)16-30(21(3)31)14-22-6-10-25(28)11-7-22/h4-13,24,26H,14-18H2,1-3H3
InChIKeyFARGFZFAMCIMCX-UHFFFAOYSA-N
XLogP5.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide (CID 46063101) is N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide is CC(=O)N(Cc1ccc(F)cc1)CC1CN(Cc2sccc2C)CC1c1ccc(C)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is FARGFZFAMCIMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2OS/c1-19-4-8-23(9-5-19)26-17-29(18-27-20(2)12-13-32-27)15-24(26)16-30(21(3)31)14-22-6-10-25(28)11-7-22/h4-13,24,26H,14-18H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 450.62 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 46063101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).