methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate

C22H20F7NO2 — CID 86752554

IUPACmethyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H20F7NO2/c1-32-20(31)17-6-7-18(19(17)13-2-4-16(23)5-3-13)30-11-12-8-14(21(24,25)26)10-15(9-12)22(27,28)29/h2-5,8-10,17-19,30H,6-7,11H2,1H3/t17-,18-,19+/m0/s1
InChIKeyLUYJOGIMQKOLJG-GBESFXJTSA-N
MW463.39 g/mol
LogP5.69
Rot. Bonds5

About methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate

methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 86752554) has the molecular formula C22H20F7NO2 and a molecular weight of 463.39 g/mol. Its IUPAC name is methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID86752554
Molecular FormulaC22H20F7NO2
Molecular Weight463.39 g/mol
Exact Mass463.14
IUPAC Namemethyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H20F7NO2/c1-32-20(31)17-6-7-18(19(17)13-2-4-16(23)5-3-13)30-11-12-8-14(21(24,25)26)10-15(9-12)22(27,28)29/h2-5,8-10,17-19,30H,6-7,11H2,1H3/t17-,18-,19+/m0/s1
InChIKeyLUYJOGIMQKOLJG-GBESFXJTSA-N
XLogP5.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 86752554) is methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is LUYJOGIMQKOLJG-GBESFXJTSA-N. The full InChI is InChI=1S/C22H20F7NO2/c1-32-20(31)17-6-7-18(19(17)13-2-4-16(23)5-3-13)30-11-12-8-14(21(24,25)26)10-15(9-12)22(27,28)29/h2-5,8-10,17-19,30H,6-7,11H2,1H3/t17-,18-,19+/m0/s1.
What are the key properties of methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 463.39 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 86752554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).