ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate

C26H21F6NO3 — CID 147221501

IUPACethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C26H21F6NO3/c1-2-36-24(35)18-7-5-16(6-8-18)14-20(34)15-21(17-9-11-19(12-10-17)25(27,28)29)23-22(26(30,31)32)4-3-13-33-23/h3-13,21H,2,14-15H2,1H3/t21-/m0/s1
InChIKeyCHDSYWBLZZLOJX-NRFANRHFSA-N
MW509.45 g/mol
LogP6.63
Rot. Bonds8

About ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate

ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate (PubChem CID 147221501) has the molecular formula C26H21F6NO3 and a molecular weight of 509.45 g/mol. Its IUPAC name is ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate
PubChem CID147221501
Molecular FormulaC26H21F6NO3
Molecular Weight509.45 g/mol
Exact Mass509.14
IUPAC Nameethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C26H21F6NO3/c1-2-36-24(35)18-7-5-16(6-8-18)14-20(34)15-21(17-9-11-19(12-10-17)25(27,28)29)23-22(26(30,31)32)4-3-13-33-23/h3-13,21H,2,14-15H2,1H3/t21-/m0/s1
InChIKeyCHDSYWBLZZLOJX-NRFANRHFSA-N
XLogP6.63
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate?
The IUPAC name of ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate (CID 147221501) is ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate.
What is the SMILES notation for ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate?
The canonical SMILES for ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate is CCOC(=O)c1ccc(CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate?
The InChIKey is CHDSYWBLZZLOJX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21F6NO3/c1-2-36-24(35)18-7-5-16(6-8-18)14-20(34)15-21(17-9-11-19(12-10-17)25(27,28)29)23-22(26(30,31)32)4-3-13-33-23/h3-13,21H,2,14-15H2,1H3/t21-/m0/s1.
What are the key properties of ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate?
ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate has a molecular weight of 509.45 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-2-oxo-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butyl]benzoate is sourced from PubChem (CID 147221501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).