(4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C21H22F3NO3 — CID 58255244

IUPAC(4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(C2(O)CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H22F3NO3/c1-14(19-7-6-18(12-25-19)28-13-21(22,23)24)10-17(26)11-15-2-4-16(5-3-15)20(27)8-9-20/h2-7,12,14,27H,8-11,13H2,1H3/t14-/m0/s1
InChIKeyWCFAESWQGYPCET-AWEZNQCLSA-N
MW393.41 g/mol
LogP4.31
Rot. Bonds8

About (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255244) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255244
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name(4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(C2(O)CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H22F3NO3/c1-14(19-7-6-18(12-25-19)28-13-21(22,23)24)10-17(26)11-15-2-4-16(5-3-15)20(27)8-9-20/h2-7,12,14,27H,8-11,13H2,1H3/t14-/m0/s1
InChIKeyWCFAESWQGYPCET-AWEZNQCLSA-N
XLogP4.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255244) is (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1ccc(C2(O)CC2)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is WCFAESWQGYPCET-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-14(19-7-6-18(12-25-19)28-13-21(22,23)24)10-17(26)11-15-2-4-16(5-3-15)20(27)8-9-20/h2-7,12,14,27H,8-11,13H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 393.41 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).