[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid

C21H22ClF3N2O2 — CID 121411190

IUPAC[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCN1CCCC1CCN(C(=O)O)c1ccc(C(F)(F)F)cc1-c1cccc(Cl)c1
InChIInChI=1S/C21H22ClF3N2O2/c1-26-10-3-6-17(26)9-11-27(20(28)29)19-8-7-15(21(23,24)25)13-18(19)14-4-2-5-16(22)12-14/h2,4-5,7-8,12-13,17H,3,6,9-11H2,1H3,(H,28,29)
InChIKeyLZDQAGVKTXDNMG-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.99
Rot. Bonds5

About [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid

[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (PubChem CID 121411190) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
PubChem CID121411190
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCN1CCCC1CCN(C(=O)O)c1ccc(C(F)(F)F)cc1-c1cccc(Cl)c1
InChIInChI=1S/C21H22ClF3N2O2/c1-26-10-3-6-17(26)9-11-27(20(28)29)19-8-7-15(21(23,24)25)13-18(19)14-4-2-5-16(22)12-14/h2,4-5,7-8,12-13,17H,3,6,9-11H2,1H3,(H,28,29)
InChIKeyLZDQAGVKTXDNMG-UHFFFAOYSA-N
XLogP5.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411194
[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411500
[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411233
[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411430
[2-(3-aminophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411267
[2-(3-fluorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411237
[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411498
[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411471
[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411435
[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411336
[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411390
but-2-enedioic acid;2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
CID 53394933

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The IUPAC name of [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (CID 121411190) is [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The canonical SMILES for [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is CN1CCCC1CCN(C(=O)O)c1ccc(C(F)(F)F)cc1-c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The InChIKey is LZDQAGVKTXDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-26-10-3-6-17(26)9-11-27(20(28)29)19-8-7-15(21(23,24)25)13-18(19)14-4-2-5-16(22)12-14/h2,4-5,7-8,12-13,17H,3,6,9-11H2,1H3,(H,28,29).
What are the key properties of [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid has a molecular weight of 426.87 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 121411190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).