2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

C25H27FN2O4 — CID 156876730

IUPAC2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(F)CC3)c(C)c(=O)c2c1
InChIInChI=1S/C25H27FN2O4/c1-14-12-19(16(3)27-21-7-5-4-6-18(21)25(30)31)23-20(13-14)22(29)15(2)24(32-23)28-10-8-17(26)9-11-28/h4-7,12-13,16-17,27H,8-11H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyPHJYQDISGVLUFR-MRXNPFEDSA-N
MW438.50 g/mol
LogP5.22
Rot. Bonds5

About 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 156876730) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID156876730
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(F)CC3)c(C)c(=O)c2c1
InChIInChI=1S/C25H27FN2O4/c1-14-12-19(16(3)27-21-7-5-4-6-18(21)25(30)31)23-20(13-14)22(29)15(2)24(32-23)28-10-8-17(26)9-11-28/h4-7,12-13,16-17,27H,8-11H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyPHJYQDISGVLUFR-MRXNPFEDSA-N
XLogP5.22
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876614
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 167541942
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589518
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876285
2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[1-(4-cyclopentyl-8-methyl-[1]benzofuro[3,2-c]pyridazin-6-yl)ethylamino]benzoic acid
CID 177366895

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 156876730) is 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(F)CC3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is PHJYQDISGVLUFR-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-14-12-19(16(3)27-21-7-5-4-6-18(21)25(30)31)23-20(13-14)22(29)15(2)24(32-23)28-10-8-17(26)9-11-28/h4-7,12-13,16-17,27H,8-11H2,1-3H3,(H,30,31)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 438.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 156876730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).