2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride

C27H29Cl3N2O2 — CID 45262747

IUPAC2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride
SMILESCN(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C27H28Cl2N2O2.ClH/c1-30(25(19-5-3-2-4-6-19)18-31-16-15-24(32)17-31)27(33)26(20-7-11-22(28)12-8-20)21-9-13-23(29)14-10-21;/h2-14,24-26,32H,15-18H2,1H3;1H/t24-,25+;/m0./s1
InChIKeyNDIFVTVTOMSUIR-CLSOAGJSSA-N
MW519.90 g/mol
LogP5.81
Rot. Bonds7

About 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride

2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride (PubChem CID 45262747) has the molecular formula C27H29Cl3N2O2 and a molecular weight of 519.90 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride
PubChem CID45262747
Molecular FormulaC27H29Cl3N2O2
Molecular Weight519.90 g/mol
Exact Mass518.13
IUPAC Name2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride
SMILESCN(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C27H28Cl2N2O2.ClH/c1-30(25(19-5-3-2-4-6-19)18-31-16-15-24(32)17-31)27(33)26(20-7-11-22(28)12-8-20)21-9-13-23(29)14-10-21;/h2-14,24-26,32H,15-18H2,1H3;1H/t24-,25+;/m0./s1
InChIKeyNDIFVTVTOMSUIR-CLSOAGJSSA-N
XLogP5.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride (CID 45262747) is 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride is CN(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride?
The InChIKey is NDIFVTVTOMSUIR-CLSOAGJSSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2.ClH/c1-30(25(19-5-3-2-4-6-19)18-31-16-15-24(32)17-31)27(33)26(20-7-11-22(28)12-8-20)21-9-13-23(29)14-10-21;/h2-14,24-26,32H,15-18H2,1H3;1H/t24-,25+;/m0./s1.
What are the key properties of 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride?
2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride has a molecular weight of 519.90 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 45262747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).