N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide

C29H32F2N2O3 — CID 67672903

IUPACN-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
SMILESCOc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C29H32F2N2O3/c1-32(26(19-33-16-4-5-17-33)25-15-14-24(35-2)18-27(25)36-3)29(34)28(20-6-10-22(30)11-7-20)21-8-12-23(31)13-9-21/h6-15,18,26,28H,4-5,16-17,19H2,1-3H3/t26-/m1/s1
InChIKeyZAPTUFDZQUZREG-AREMUKBSSA-N
MW494.58 g/mol
LogP5.41
Rot. Bonds9

About N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide

N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide (PubChem CID 67672903) has the molecular formula C29H32F2N2O3 and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
PubChem CID67672903
Molecular FormulaC29H32F2N2O3
Molecular Weight494.58 g/mol
Exact Mass494.24
IUPAC NameN-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
SMILESCOc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C29H32F2N2O3/c1-32(26(19-33-16-4-5-17-33)25-15-14-24(35-2)18-27(25)36-3)29(34)28(20-6-10-22(30)11-7-20)21-8-12-23(31)13-9-21/h6-15,18,26,28H,4-5,16-17,19H2,1-3H3/t26-/m1/s1
InChIKeyZAPTUFDZQUZREG-AREMUKBSSA-N
XLogP5.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-bis(4-chlorophenyl)-N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 67674197
1-[2-chloro-2-(2,4-dimethoxyphenyl)ethyl]piperidine
CID 82215428
1-(2,4-dimethoxyphenyl)-N-methyl-2-pyrrolidin-1-ylethanamine
CID 19439911
N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
CID 67674368
N-[1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-2,2-diphenylacetamide
CID 121348094
1-[1-(4-fluorophenyl)ethyl]-2,4-dimethoxybenzene
CID 132933151
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117245099
1-[1-(2,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-2-methylpiperazine
CID 112539814
N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylpropanamide
CID 67673124
1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 171487606
N-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-2-methylpropanamide
CID 46054319
(1S)-1-(3-fluoro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 94264435

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide (CID 67672903) is N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide is COc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide?
The InChIKey is ZAPTUFDZQUZREG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32F2N2O3/c1-32(26(19-33-16-4-5-17-33)25-15-14-24(35-2)18-27(25)36-3)29(34)28(20-6-10-22(30)11-7-20)21-8-12-23(31)13-9-21/h6-15,18,26,28H,4-5,16-17,19H2,1-3H3/t26-/m1/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide?
N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide has a molecular weight of 494.58 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 67672903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).