methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate

C18H22F4N2O2 — CID 163218541

IUPACmethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)N(C[C@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CCC1
InChIInChI=1S/C18H22F4N2O2/c1-26-16(25)24(11-13-4-2-9-23-13)17(7-3-8-17)12-5-6-15(19)14(10-12)18(20,21)22/h5-6,10,13,23H,2-4,7-9,11H2,1H3/t13-/m1/s1
InChIKeyLYWVJRTWWZPMMI-CYBMUJFWSA-N
MW374.38 g/mol
LogP4.04
Rot. Bonds4

About methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate

methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 163218541) has the molecular formula C18H22F4N2O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
PubChem CID163218541
Molecular FormulaC18H22F4N2O2
Molecular Weight374.38 g/mol
Exact Mass374.16
IUPAC Namemethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)N(C[C@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CCC1
InChIInChI=1S/C18H22F4N2O2/c1-26-16(25)24(11-13-4-2-9-23-13)17(7-3-8-17)12-5-6-15(19)14(10-12)18(20,21)22/h5-6,10,13,23H,2-4,7-9,11H2,1H3/t13-/m1/s1
InChIKeyLYWVJRTWWZPMMI-CYBMUJFWSA-N
XLogP4.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate (CID 163218541) is methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate is COC(=O)N(C[C@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CCC1.
What is the InChIKey of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is LYWVJRTWWZPMMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22F4N2O2/c1-26-16(25)24(11-13-4-2-9-23-13)17(7-3-8-17)12-5-6-15(19)14(10-12)18(20,21)22/h5-6,10,13,23H,2-4,7-9,11H2,1H3/t13-/m1/s1.
What are the key properties of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate?
methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 374.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 163218541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).