N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C28H34N2O2 — CID 92992591

IUPACN-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc([C@H]2CN(Cc3ccc(C)o3)C[C@@H]2CN(C(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H34N2O2/c1-20(2)30(28(31)24-8-6-5-7-9-24)17-25-16-29(18-26-15-12-22(4)32-26)19-27(25)23-13-10-21(3)11-14-23/h5-15,20,25,27H,16-19H2,1-4H3/t25-,27-/m1/s1
InChIKeyIPEOCWLBZFFVSE-XNMGPUDCSA-N
MW430.59 g/mol
LogP5.66
Rot. Bonds7

About N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 92992591) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID92992591
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC NameN-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc([C@H]2CN(Cc3ccc(C)o3)C[C@@H]2CN(C(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H34N2O2/c1-20(2)30(28(31)24-8-6-5-7-9-24)17-25-16-29(18-26-15-12-22(4)32-26)19-27(25)23-13-10-21(3)11-14-23/h5-15,20,25,27H,16-19H2,1-4H3/t25-,27-/m1/s1
InChIKeyIPEOCWLBZFFVSE-XNMGPUDCSA-N
XLogP5.66
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 92992591) is N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccc([C@H]2CN(Cc3ccc(C)o3)C[C@@H]2CN(C(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is IPEOCWLBZFFVSE-XNMGPUDCSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-20(2)30(28(31)24-8-6-5-7-9-24)17-25-16-29(18-26-15-12-22(4)32-26)19-27(25)23-13-10-21(3)11-14-23/h5-15,20,25,27H,16-19H2,1-4H3/t25-,27-/m1/s1.
What are the key properties of N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 430.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).