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

C23H22F7NO2 — CID 22885643

IUPACmethyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](NC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H22F7NO2/c1-12(14-9-15(22(25,26)27)11-16(10-14)23(28,29)30)31-19-8-7-18(21(32)33-2)20(19)13-3-5-17(24)6-4-13/h3-6,9-12,18-20,31H,7-8H2,1-2H3/t12?,18-,19+,20+/m1/s1
InChIKeyZSLUDEJRDWSHKC-XBUUSPGSSA-N
MW477.42 g/mol
LogP6.25
Rot. Bonds5

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

methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 22885643) has the molecular formula C23H22F7NO2 and a molecular weight of 477.42 g/mol. Its IUPAC name is methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID22885643
Molecular FormulaC23H22F7NO2
Molecular Weight477.42 g/mol
Exact Mass477.15
IUPAC Namemethyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](NC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H22F7NO2/c1-12(14-9-15(22(25,26)27)11-16(10-14)23(28,29)30)31-19-8-7-18(21(32)33-2)20(19)13-3-5-17(24)6-4-13/h3-6,9-12,18-20,31H,7-8H2,1-2H3/t12?,18-,19+,20+/m1/s1
InChIKeyZSLUDEJRDWSHKC-XBUUSPGSSA-N
XLogP6.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 22885643) is methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](NC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is ZSLUDEJRDWSHKC-XBUUSPGSSA-N. The full InChI is InChI=1S/C23H22F7NO2/c1-12(14-9-15(22(25,26)27)11-16(10-14)23(28,29)30)31-19-8-7-18(21(32)33-2)20(19)13-3-5-17(24)6-4-13/h3-6,9-12,18-20,31H,7-8H2,1-2H3/t12?,18-,19+,20+/m1/s1.
What are the key properties of methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 477.42 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 22885643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).