[(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate

C19H18F4N2O2 — CID 121425500

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F4N2O2/c1-25-6-2-3-12(25)10-27-19(26)24-18-5-4-11(20)7-14(18)13-8-16(22)17(23)9-15(13)21/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,24,26)/t12-/m0/s1
InChIKeyRFMVVLNZPFVHKN-LBPRGKRZSA-N
MW382.36 g/mol
LogP4.55
Rot. Bonds4

About [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate (PubChem CID 121425500) has the molecular formula C19H18F4N2O2 and a molecular weight of 382.36 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate
PubChem CID121425500
Molecular FormulaC19H18F4N2O2
Molecular Weight382.36 g/mol
Exact Mass382.13
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F4N2O2/c1-25-6-2-3-12(25)10-27-19(26)24-18-5-4-11(20)7-14(18)13-8-16(22)17(23)9-15(13)21/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,24,26)/t12-/m0/s1
InChIKeyRFMVVLNZPFVHKN-LBPRGKRZSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate (CID 121425500) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate is CN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1cc(F)c(F)cc1F.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate?
The InChIKey is RFMVVLNZPFVHKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F4N2O2/c1-25-6-2-3-12(25)10-27-19(26)24-18-5-4-11(20)7-14(18)13-8-16(22)17(23)9-15(13)21/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,24,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate has a molecular weight of 382.36 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[4-fluoro-2-(2,4,5-trifluorophenyl)phenyl]carbamate is sourced from PubChem (CID 121425500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).