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

C29H33ClN2O — CID 92992335

IUPACN-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1CN(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C29H33ClN2O/c1-21(2)32(29(33)24-10-5-4-6-11-24)19-25-18-31(17-23-13-15-26(30)16-14-23)20-28(25)27-12-8-7-9-22(27)3/h4-16,21,25,28H,17-20H2,1-3H3/t25-,28-/m1/s1
InChIKeyXKJBOOBHGDFFRS-LEAFIULHSA-N
MW461.05 g/mol
LogP6.41
Rot. Bonds7

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

N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 92992335) has the molecular formula C29H33ClN2O and a molecular weight of 461.05 g/mol. Its IUPAC name is N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID92992335
Molecular FormulaC29H33ClN2O
Molecular Weight461.05 g/mol
Exact Mass460.23
IUPAC NameN-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1CN(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C29H33ClN2O/c1-21(2)32(29(33)24-10-5-4-6-11-24)19-25-18-31(17-23-13-15-26(30)16-14-23)20-28(25)27-12-8-7-9-22(27)3/h4-16,21,25,28H,17-20H2,1-3H3/t25-,28-/m1/s1
InChIKeyXKJBOOBHGDFFRS-LEAFIULHSA-N
XLogP6.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98634977
N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992346
N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 99730362
4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98705700
N-[[1-benzyl-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 42863585
N-[[1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42870295
4-fluoro-N-[[1-(2-hydroxypropyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46063146
N-[[1-benzyl-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylbenzamide
CID 42863591
4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98634893
4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992315
4-fluoro-N-[[4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46062879
N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 98634851

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 92992335) is N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccccc1[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1CN(C(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is XKJBOOBHGDFFRS-LEAFIULHSA-N. The full InChI is InChI=1S/C29H33ClN2O/c1-21(2)32(29(33)24-10-5-4-6-11-24)19-25-18-31(17-23-13-15-26(30)16-14-23)20-28(25)27-12-8-7-9-22(27)3/h4-16,21,25,28H,17-20H2,1-3H3/t25-,28-/m1/s1.
What are the key properties of N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 461.05 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).