N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C30H35ClN2O2 — CID 98633174

IUPACN-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3Cl)C[C@@H]2CN(CC(C)C)C(=O)c2ccccc2)c1
InChIInChI=1S/C30H35ClN2O2/c1-22(2)17-33(30(34)23-10-5-4-6-11-23)20-26-19-32(18-25-12-7-8-15-29(25)31)21-28(26)24-13-9-14-27(16-24)35-3/h4-16,22,26,28H,17-21H2,1-3H3/t26-,28+/m1/s1
InChIKeyZQYQUWQCESTEPU-IAPPQJPRSA-N
MW491.08 g/mol
LogP6.36
Rot. Bonds9

About N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 98633174) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID98633174
Molecular FormulaC30H35ClN2O2
Molecular Weight491.08 g/mol
Exact Mass490.24
IUPAC NameN-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3Cl)C[C@@H]2CN(CC(C)C)C(=O)c2ccccc2)c1
InChIInChI=1S/C30H35ClN2O2/c1-22(2)17-33(30(34)23-10-5-4-6-11-23)20-26-19-32(18-25-12-7-8-15-29(25)31)21-28(26)24-13-9-14-27(16-24)35-3/h4-16,22,26,28H,17-21H2,1-3H3/t26-,28+/m1/s1
InChIKeyZQYQUWQCESTEPU-IAPPQJPRSA-N
XLogP6.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428861
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
N-[[1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864128
N-[[1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46071718
N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446757
N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446905
N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 93000892
4-fluoro-N-[[4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864009
N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42847924
4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864102
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428721
N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 98636231

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 98633174) is N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is COc1cccc([C@@H]2CN(Cc3ccccc3Cl)C[C@@H]2CN(CC(C)C)C(=O)c2ccccc2)c1.
What is the InChIKey of N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is ZQYQUWQCESTEPU-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-22(2)17-33(30(34)23-10-5-4-6-11-23)20-26-19-32(18-25-12-7-8-15-29(25)31)21-28(26)24-13-9-14-27(16-24)35-3/h4-16,22,26,28H,17-21H2,1-3H3/t26-,28+/m1/s1.
What are the key properties of N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 491.08 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 98633174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).