N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide

C34H36N2O3 — CID 67674371

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide
SMILESCN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H36N2O3/c1-35(34(38)33(28-13-7-3-8-14-28)29-15-9-4-10-16-29)32(24-36-22-21-30(37)23-36)27-17-19-31(20-18-27)39-25-26-11-5-2-6-12-26/h2-20,30,32-33,37H,21-25H2,1H3/t30-,32+/m0/s1
InChIKeyLHHNAWFJPDPTFE-XDFJSJKPSA-N
MW520.67 g/mol
LogP5.66
Rot. Bonds10

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide (PubChem CID 67674371) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide
PubChem CID67674371
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide
SMILESCN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H36N2O3/c1-35(34(38)33(28-13-7-3-8-14-28)29-15-9-4-10-16-29)32(24-36-22-21-30(37)23-36)27-17-19-31(20-18-27)39-25-26-11-5-2-6-12-26/h2-20,30,32-33,37H,21-25H2,1H3/t30-,32+/m0/s1
InChIKeyLHHNAWFJPDPTFE-XDFJSJKPSA-N
XLogP5.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide (CID 67674371) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide is CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide?
The InChIKey is LHHNAWFJPDPTFE-XDFJSJKPSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-35(34(38)33(28-13-7-3-8-14-28)29-15-9-4-10-16-29)32(24-36-22-21-30(37)23-36)27-17-19-31(20-18-27)39-25-26-11-5-2-6-12-26/h2-20,30,32-33,37H,21-25H2,1H3/t30-,32+/m0/s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide has a molecular weight of 520.67 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide is sourced from PubChem (CID 67674371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).