N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

C26H25Cl2FN2O — CID 58009286

IUPACN-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H25Cl2FN2O/c1-30(26(32)13-18-7-10-21(29)11-8-18)25-17-31(15-19-5-3-2-4-6-19)16-22(25)20-9-12-23(27)24(28)14-20/h2-12,14,22,25H,13,15-17H2,1H3/t22-,25+/m1/s1
InChIKeyQOWGLRDGGMZKGX-RDGATRHJSA-N
MW471.40 g/mol
LogP5.80
Rot. Bonds6

About N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 58009286) has the molecular formula C26H25Cl2FN2O and a molecular weight of 471.40 g/mol. Its IUPAC name is N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID58009286
Molecular FormulaC26H25Cl2FN2O
Molecular Weight471.40 g/mol
Exact Mass470.13
IUPAC NameN-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H25Cl2FN2O/c1-30(26(32)13-18-7-10-21(29)11-8-18)25-17-31(15-19-5-3-2-4-6-19)16-22(25)20-9-12-23(27)24(28)14-20/h2-12,14,22,25H,13,15-17H2,1H3/t22-,25+/m1/s1
InChIKeyQOWGLRDGGMZKGX-RDGATRHJSA-N
XLogP5.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 143913097
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009280
tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67234843
(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67246871
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide
CID 67131465
N-(1-benzyl-3-pyrrolidin-1-ylpiperidin-4-yl)-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 14872379
[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine
CID 67233832
(4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139780883
(1R)-1-[(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67131561
N-[1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide
CID 67025691
N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide
CID 58009170

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (CID 58009286) is N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is QOWGLRDGGMZKGX-RDGATRHJSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O/c1-30(26(32)13-18-7-10-21(29)11-8-18)25-17-31(15-19-5-3-2-4-6-19)16-22(25)20-9-12-23(27)24(28)14-20/h2-12,14,22,25H,13,15-17H2,1H3/t22-,25+/m1/s1.
What are the key properties of N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 471.40 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 58009286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).