(4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one

C27H22F3NO2 — CID 155223342

IUPAC(4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one
SMILESC[C@@H](CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccn1
InChIInChI=1S/C27H22F3NO2/c1-18(24-6-2-3-16-31-24)8-15-25(32)20-9-14-23-19(17-20)5-4-7-26(23)33-22-12-10-21(11-13-22)27(28,29)30/h2-7,9-14,16-18H,8,15H2,1H3/t18-/m0/s1
InChIKeyTWHBCQKGDFTWHE-SFHVURJKSA-N
MW449.47 g/mol
LogP7.81
Rot. Bonds7

About (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one

(4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one (PubChem CID 155223342) has the molecular formula C27H22F3NO2 and a molecular weight of 449.47 g/mol. Its IUPAC name is (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one
PubChem CID155223342
Molecular FormulaC27H22F3NO2
Molecular Weight449.47 g/mol
Exact Mass449.16
IUPAC Name(4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one
SMILESC[C@@H](CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccn1
InChIInChI=1S/C27H22F3NO2/c1-18(24-6-2-3-16-31-24)8-15-25(32)20-9-14-23-19(17-20)5-4-7-26(23)33-22-12-10-21(11-13-22)27(28,29)30/h2-7,9-14,16-18H,8,15H2,1H3/t18-/m0/s1
InChIKeyTWHBCQKGDFTWHE-SFHVURJKSA-N
XLogP7.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Uccf-029
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Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
Jwh-367
CID 44418330
Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
3-Methyl quinoline, 8b
CID 44472985
6,7,10-Trimethoxy-2-pyridin-2-ylbenzo[h]chromen-4-one
CID 162655045
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
3-Methyl quinoline, 8c
CID 44472986
2-(5-Fluoro-2-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 162650115

Frequently Asked Questions

What is the IUPAC name of (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one?
The IUPAC name of (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one (CID 155223342) is (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one.
What is the SMILES notation for (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one?
The canonical SMILES for (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one is C[C@@H](CCC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ccccn1.
What is the InChIKey of (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one?
The InChIKey is TWHBCQKGDFTWHE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22F3NO2/c1-18(24-6-2-3-16-31-24)8-15-25(32)20-9-14-23-19(17-20)5-4-7-26(23)33-22-12-10-21(11-13-22)27(28,29)30/h2-7,9-14,16-18H,8,15H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one?
(4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one has a molecular weight of 449.47 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-pyridin-2-yl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]pentan-1-one is sourced from PubChem (CID 155223342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).