N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide

C31H36N2O2 — CID 92992533

IUPACN-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide
SMILESO=C(c1ccccc1)N(C[C@H]1CN(Cc2ccccc2O)C[C@@H]1c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H36N2O2/c34-30-19-11-10-16-26(30)20-32-21-27(29(23-32)24-12-4-1-5-13-24)22-33(28-17-8-3-9-18-28)31(35)25-14-6-2-7-15-25/h1-2,4-7,10-16,19,27-29,34H,3,8-9,17-18,20-23H2/t27-,29-/m1/s1
InChIKeyGPVFGARUZLYJPS-XRKRLSELSA-N
MW468.64 g/mol
LogP6.08
Rot. Bonds7

About N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide

N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide (PubChem CID 92992533) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide
PubChem CID92992533
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC NameN-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide
SMILESO=C(c1ccccc1)N(C[C@H]1CN(Cc2ccccc2O)C[C@@H]1c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H36N2O2/c34-30-19-11-10-16-26(30)20-32-21-27(29(23-32)24-12-4-1-5-13-24)22-33(28-17-8-3-9-18-28)31(35)25-14-6-2-7-15-25/h1-2,4-7,10-16,19,27-29,34H,3,8-9,17-18,20-23H2/t27-,29-/m1/s1
InChIKeyGPVFGARUZLYJPS-XRKRLSELSA-N
XLogP6.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylbenzamide
CID 42863586
N-cyclohexyl-N-[[1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 46062928
N-[[1-benzyl-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylbenzamide
CID 42863591
N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
CID 129423187
N-cyclohexyl-4-fluoro-N-[[1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 42863981
N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 129427567
N-cyclohexyl-N-[[(3S,4R)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 129427225
N-cyclohexyl-N-[[(3S,4R)-1-[[4-(dimethylamino)phenyl]methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 98634851
N-cyclohexyl-N-[[(3R,4S)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 92992411
N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
CID 42870167
N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42870371
N-cyclopentyl-4-fluoro-N-[[(2S)-4-[(2-hydroxyphenyl)methyl]morpholin-2-yl]methyl]benzamide
CID 92989874

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide (CID 92992533) is N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide is O=C(c1ccccc1)N(C[C@H]1CN(Cc2ccccc2O)C[C@@H]1c1ccccc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide?
The InChIKey is GPVFGARUZLYJPS-XRKRLSELSA-N. The full InChI is InChI=1S/C31H36N2O2/c34-30-19-11-10-16-26(30)20-32-21-27(29(23-32)24-12-4-1-5-13-24)22-33(28-17-8-3-9-18-28)31(35)25-14-6-2-7-15-25/h1-2,4-7,10-16,19,27-29,34H,3,8-9,17-18,20-23H2/t27-,29-/m1/s1.
What are the key properties of N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide?
N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide has a molecular weight of 468.64 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 92992533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).