2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate

C20H21ClF2N2O2 — CID 121425433

IUPAC2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate
SMILESCN1CCCC1CCOC(=O)Nc1ccc(Cl)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H21ClF2N2O2/c1-25-7-2-3-17(25)6-8-27-20(26)24-19-5-4-14(21)11-18(19)13-9-15(22)12-16(23)10-13/h4-5,9-12,17H,2-3,6-8H2,1H3,(H,24,26)
InChIKeyIKZGEMGFTDPKBO-UHFFFAOYSA-N
MW394.85 g/mol
LogP5.32
Rot. Bonds5

About 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate

2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate (PubChem CID 121425433) has the molecular formula C20H21ClF2N2O2 and a molecular weight of 394.85 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate
PubChem CID121425433
Molecular FormulaC20H21ClF2N2O2
Molecular Weight394.85 g/mol
Exact Mass394.13
IUPAC Name2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate
SMILESCN1CCCC1CCOC(=O)Nc1ccc(Cl)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H21ClF2N2O2/c1-25-7-2-3-17(25)6-8-27-20(26)24-19-5-4-14(21)11-18(19)13-9-15(22)12-16(23)10-13/h4-5,9-12,17H,2-3,6-8H2,1H3,(H,24,26)
InChIKeyIKZGEMGFTDPKBO-UHFFFAOYSA-N
XLogP5.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.85
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 121425501
[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411194
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate
CID 121425528
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-fluorophenyl)-4-(hydroxymethyl)phenyl]carbamate
CID 121425540
1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 72890023
2-(1-methylpiperidin-2-yl)ethyl 2-amino-4-chlorobenzoate
CID 107913336
2-piperidin-1-ylethyl N-(5-chloro-2-methylphenyl)carbamate
CID 30014
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline
CID 141438002
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
2-bromoethyl N-(2,4-dichlorophenyl)carbamate
CID 4092025
2-(1-methylpiperidin-2-yl)ethyl 3-amino-5-chlorobenzoate
CID 107913411

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate?
The IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate (CID 121425433) is 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate.
What is the SMILES notation for 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate?
The canonical SMILES for 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate is CN1CCCC1CCOC(=O)Nc1ccc(Cl)cc1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate?
The InChIKey is IKZGEMGFTDPKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O2/c1-25-7-2-3-17(25)6-8-27-20(26)24-19-5-4-14(21)11-18(19)13-9-15(22)12-16(23)10-13/h4-5,9-12,17H,2-3,6-8H2,1H3,(H,24,26).
What are the key properties of 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate?
2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate has a molecular weight of 394.85 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate is sourced from PubChem (CID 121425433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).