ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate

C25H23F3N2O2 — CID 134961145

IUPACethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate
SMILESCCOC(=O)c1ccc([C@H]2CCC[C@@H]2c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C25H23F3N2O2/c1-2-32-24(31)18-8-6-16(7-9-18)21-4-3-5-22(21)19-14-29-23(30-15-19)17-10-12-20(13-11-17)25(26,27)28/h6-15,21-22H,2-5H2,1H3/t21-,22-/m1/s1
InChIKeyGTOPYXXQCJRABW-FGZHOGPDSA-N
MW440.47 g/mol
LogP6.39
Rot. Bonds5

About ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate

ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate (PubChem CID 134961145) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate
PubChem CID134961145
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Nameethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate
SMILESCCOC(=O)c1ccc([C@H]2CCC[C@@H]2c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C25H23F3N2O2/c1-2-32-24(31)18-8-6-16(7-9-18)21-4-3-5-22(21)19-14-29-23(30-15-19)17-10-12-20(13-11-17)25(26,27)28/h6-15,21-22H,2-5H2,1H3/t21-,22-/m1/s1
InChIKeyGTOPYXXQCJRABW-FGZHOGPDSA-N
XLogP6.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate?
The IUPAC name of ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate (CID 134961145) is ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate.
What is the SMILES notation for ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate?
The canonical SMILES for ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate is CCOC(=O)c1ccc([C@H]2CCC[C@@H]2c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate?
The InChIKey is GTOPYXXQCJRABW-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H23F3N2O2/c1-2-32-24(31)18-8-6-16(7-9-18)21-4-3-5-22(21)19-14-29-23(30-15-19)17-10-12-20(13-11-17)25(26,27)28/h6-15,21-22H,2-5H2,1H3/t21-,22-/m1/s1.
What are the key properties of ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate?
ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate has a molecular weight of 440.47 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,2S)-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]cyclopentyl]benzoate is sourced from PubChem (CID 134961145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).