ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

C18H22F4N2O2 — CID 155699165

IUPACethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
SMILESCCOC(=O)N(C[C@@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F4N2O2/c1-2-26-16(25)24(11-13-4-3-9-23-13)17(7-8-17)12-5-6-15(19)14(10-12)18(20,21)22/h5-6,10,13,23H,2-4,7-9,11H2,1H3/t13-/m0/s1
InChIKeyYVOFLKTZUCOJLS-ZDUSSCGKSA-N
MW374.38 g/mol
LogP4.04
Rot. Bonds5

About ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 155699165) has the molecular formula C18H22F4N2O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
PubChem CID155699165
Molecular FormulaC18H22F4N2O2
Molecular Weight374.38 g/mol
Exact Mass374.16
IUPAC Nameethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
SMILESCCOC(=O)N(C[C@@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F4N2O2/c1-2-26-16(25)24(11-13-4-3-9-23-13)17(7-8-17)12-5-6-15(19)14(10-12)18(20,21)22/h5-6,10,13,23H,2-4,7-9,11H2,1H3/t13-/m0/s1
InChIKeyYVOFLKTZUCOJLS-ZDUSSCGKSA-N
XLogP4.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (CID 155699165) is ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is CCOC(=O)N(C[C@@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is YVOFLKTZUCOJLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22F4N2O2/c1-2-26-16(25)24(11-13-4-3-9-23-13)17(7-8-17)12-5-6-15(19)14(10-12)18(20,21)22/h5-6,10,13,23H,2-4,7-9,11H2,1H3/t13-/m0/s1.
What are the key properties of ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 374.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 155699165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).