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

C21H22F4N2O2 — CID 121411500

IUPAC[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCN1CCCC1CCN(C(=O)O)c1ccccc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O2/c1-26-11-4-5-15(26)10-12-27(20(28)29)19-7-3-2-6-16(19)14-8-9-18(22)17(13-14)21(23,24)25/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,28,29)
InChIKeyRGNVPANCESCRPJ-UHFFFAOYSA-N
MW410.41 g/mol
LogP5.48
Rot. Bonds5

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

[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (PubChem CID 121411500) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
PubChem CID121411500
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCN1CCCC1CCN(C(=O)O)c1ccccc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O2/c1-26-11-4-5-15(26)10-12-27(20(28)29)19-7-3-2-6-16(19)14-8-9-18(22)17(13-14)21(23,24)25/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,28,29)
InChIKeyRGNVPANCESCRPJ-UHFFFAOYSA-N
XLogP5.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[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
[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411194
[2-(3-fluorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411237
[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411233
[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411435
[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411471
[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411336
[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411430
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 171913966
(2R)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine
CID 71250303

Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The IUPAC name of [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (CID 121411500) is [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The canonical SMILES for [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is CN1CCCC1CCN(C(=O)O)c1ccccc1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The InChIKey is RGNVPANCESCRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-26-11-4-5-15(26)10-12-27(20(28)29)19-7-3-2-6-16(19)14-8-9-18(22)17(13-14)21(23,24)25/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,28,29).
What are the key properties of [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid has a molecular weight of 410.41 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 121411500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).