3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide

C27H28Cl2N2O2 — CID 54585861

IUPAC3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H28Cl2N2O2/c1-33-25-11-7-20(8-12-25)26-18-31(14-13-19-5-9-23(28)10-6-19)17-22(26)16-30-27(32)21-3-2-4-24(29)15-21/h2-12,15,22,26H,13-14,16-18H2,1H3,(H,30,32)/t22-,26+/m0/s1
InChIKeyJAEIICRRPXHLMA-BKMJKUGQSA-N
MW483.44 g/mol
LogP5.69
Rot. Bonds8

About 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide

3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 54585861) has the molecular formula C27H28Cl2N2O2 and a molecular weight of 483.44 g/mol. Its IUPAC name is 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID54585861
Molecular FormulaC27H28Cl2N2O2
Molecular Weight483.44 g/mol
Exact Mass482.15
IUPAC Name3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H28Cl2N2O2/c1-33-25-11-7-20(8-12-25)26-18-31(14-13-19-5-9-23(28)10-6-19)17-22(26)16-30-27(32)21-3-2-4-24(29)15-21/h2-12,15,22,26H,13-14,16-18H2,1H3,(H,30,32)/t22-,26+/m0/s1
InChIKeyJAEIICRRPXHLMA-BKMJKUGQSA-N
XLogP5.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide (CID 54585861) is 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide is COc1ccc([C@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is JAEIICRRPXHLMA-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2/c1-33-25-11-7-20(8-12-25)26-18-31(14-13-19-5-9-23(28)10-6-19)17-22(26)16-30-27(32)21-3-2-4-24(29)15-21/h2-12,15,22,26H,13-14,16-18H2,1H3,(H,30,32)/t22-,26+/m0/s1.
What are the key properties of 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide?
3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 483.44 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 54585861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).