[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid

C21H25FN2O2 — CID 121411233

IUPAC[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCc1ccc(N(CCC2CCCN2C)C(=O)O)c(-c2cccc(F)c2)c1
InChIInChI=1S/C21H25FN2O2/c1-15-8-9-20(19(13-15)16-5-3-6-17(22)14-16)24(21(25)26)12-10-18-7-4-11-23(18)2/h3,5-6,8-9,13-14,18H,4,7,10-12H2,1-2H3,(H,25,26)
InChIKeyLSZTXOYYEYDJFR-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.77
Rot. Bonds5

About [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid

[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (PubChem CID 121411233) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
PubChem CID121411233
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCc1ccc(N(CCC2CCCN2C)C(=O)O)c(-c2cccc(F)c2)c1
InChIInChI=1S/C21H25FN2O2/c1-15-8-9-20(19(13-15)16-5-3-6-17(22)14-16)24(21(25)26)12-10-18-7-4-11-23(18)2/h3,5-6,8-9,13-14,18H,4,7,10-12H2,1-2H3,(H,25,26)
InChIKeyLSZTXOYYEYDJFR-UHFFFAOYSA-N
XLogP4.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-fluorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411237
[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411194
[2-(3-aminophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411267
[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411190
[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411500
[2-(3-fluorophenyl)-4-methylphenyl]-[[(3R)-pyrrolidin-3-yl]methyl]carbamic acid
CID 121411225
[4-fluoro-2-(3-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411324
[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411373
[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411471
[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411430
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-fluorophenyl)-4-(hydroxymethyl)phenyl]carbamate
CID 121425540
3-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 110867653

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The IUPAC name of [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (CID 121411233) is [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The canonical SMILES for [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is Cc1ccc(N(CCC2CCCN2C)C(=O)O)c(-c2cccc(F)c2)c1.
What is the InChIKey of [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The InChIKey is LSZTXOYYEYDJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-15-8-9-20(19(13-15)16-5-3-6-17(22)14-16)24(21(25)26)12-10-18-7-4-11-23(18)2/h3,5-6,8-9,13-14,18H,4,7,10-12H2,1-2H3,(H,25,26).
What are the key properties of [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid has a molecular weight of 356.44 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 121411233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).