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

C18H22F4N2O2 — CID 155699111

IUPACmethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)N(C[C@@]1(C)CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F4N2O2/c1-16(6-3-9-23-16)11-24(15(25)26-2)17(7-8-17)12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10,23H,3,6-9,11H2,1-2H3/t16-/m1/s1
InChIKeyVRJIRBZLIGSNGC-MRXNPFEDSA-N
MW374.38 g/mol
LogP4.04
Rot. Bonds4

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

methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate (PubChem CID 155699111) 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]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate
PubChem CID155699111
Molecular FormulaC18H22F4N2O2
Molecular Weight374.38 g/mol
Exact Mass374.16
IUPAC Namemethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)N(C[C@@]1(C)CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F4N2O2/c1-16(6-3-9-23-16)11-24(15(25)26-2)17(7-8-17)12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10,23H,3,6-9,11H2,1-2H3/t16-/m1/s1
InChIKeyVRJIRBZLIGSNGC-MRXNPFEDSA-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]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate (CID 155699111) is methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate is COC(=O)N(C[C@@]1(C)CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate?
The InChIKey is VRJIRBZLIGSNGC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22F4N2O2/c1-16(6-3-9-23-16)11-24(15(25)26-2)17(7-8-17)12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10,23H,3,6-9,11H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate?
methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-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]cyclopropyl]-N-[[(2R)-2-methylpyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 155699111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).