[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid

C20H20ClF3N2O2 — CID 121411336

IUPAC[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
SMILESCN1CCC(CN(C(=O)O)c2ccccc2-c2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H20ClF3N2O2/c1-25-7-6-13(11-25)12-26(19(27)28)18-5-3-2-4-17(18)14-8-15(20(22,23)24)10-16(21)9-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,28)
InChIKeyFTQNOBLOQLEWAY-UHFFFAOYSA-N
MW412.84 g/mol
LogP5.46
Rot. Bonds4

About [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid

[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid (PubChem CID 121411336) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
PubChem CID121411336
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
SMILESCN1CCC(CN(C(=O)O)c2ccccc2-c2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H20ClF3N2O2/c1-25-7-6-13(11-25)12-26(19(27)28)18-5-3-2-4-17(18)14-8-15(20(22,23)24)10-16(21)9-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,28)
InChIKeyFTQNOBLOQLEWAY-UHFFFAOYSA-N
XLogP5.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The IUPAC name of [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid (CID 121411336) is [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid.
What is the SMILES notation for [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The canonical SMILES for [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid is CN1CCC(CN(C(=O)O)c2ccccc2-c2cc(Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The InChIKey is FTQNOBLOQLEWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-25-7-6-13(11-25)12-26(19(27)28)18-5-3-2-4-17(18)14-8-15(20(22,23)24)10-16(21)9-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,28).
What are the key properties of [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid has a molecular weight of 412.84 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid is sourced from PubChem (CID 121411336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).