3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C24H20F3NO4 — CID 148853844

IUPAC3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@H]1CCOc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C24H20F3NO4/c25-24(26,27)32-19-6-3-15(4-7-19)17-5-8-20-16(10-12-31-22(20)13-17)1-2-18-14-28-11-9-21(18)23(29)30/h3-9,11,13-14,16H,1-2,10,12H2,(H,29,30)/t16-/m0/s1
InChIKeyOXYYISJSFXKMSK-INIZCTEOSA-N
MW443.42 g/mol
LogP5.84
Rot. Bonds6

About 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 148853844) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID148853844
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@H]1CCOc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C24H20F3NO4/c25-24(26,27)32-19-6-3-15(4-7-19)17-5-8-20-16(10-12-31-22(20)13-17)1-2-18-14-28-11-9-21(18)23(29)30/h3-9,11,13-14,16H,1-2,10,12H2,(H,29,30)/t16-/m0/s1
InChIKeyOXYYISJSFXKMSK-INIZCTEOSA-N
XLogP5.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (2S,3R)-3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956406
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956795
2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one
CID 6116651
(3E)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
CID 44266353
Ethyl 6-[3-[[isopropyl-[4-(4-pyridyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 70686323
AP5 sodium
CID 145961418
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794673
5-(2-(2-(Benzyloxy)-5-(trifluoromethyl)phenyl)cyclopent-1-enyl)nicotinic acid
CID 21112865
11-(2-Pyridin-3-yl-ethylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 44209424

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 148853844) is 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@H]1CCOc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is OXYYISJSFXKMSK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20F3NO4/c25-24(26,27)32-19-6-3-15(4-7-19)17-5-8-20-16(10-12-31-22(20)13-17)1-2-18-14-28-11-9-21(18)23(29)30/h3-9,11,13-14,16H,1-2,10,12H2,(H,29,30)/t16-/m0/s1.
What are the key properties of 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 443.42 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 148853844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).