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

C25H26F2N2O4 — CID 156876722

IUPAC2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(F)(F)CC3)c(C)c(=O)c2c1
InChIInChI=1S/C25H26F2N2O4/c1-14-12-18(16(3)28-20-7-5-4-6-17(20)24(31)32)22-19(13-14)21(30)15(2)23(33-22)29-10-8-25(26,27)9-11-29/h4-7,12-13,16,28H,8-11H2,1-3H3,(H,31,32)/t16-/m1/s1
InChIKeySWTVUVSJEIXARA-MRXNPFEDSA-N
MW456.49 g/mol
LogP5.52
Rot. Bonds5

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

2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 156876722) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID156876722
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(F)(F)CC3)c(C)c(=O)c2c1
InChIInChI=1S/C25H26F2N2O4/c1-14-12-18(16(3)28-20-7-5-4-6-17(20)24(31)32)22-19(13-14)21(30)15(2)23(33-22)29-10-8-25(26,27)9-11-29/h4-7,12-13,16,28H,8-11H2,1-3H3,(H,31,32)/t16-/m1/s1
InChIKeySWTVUVSJEIXARA-MRXNPFEDSA-N
XLogP5.52
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
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-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166035084
2-[[(1R)-1-[3,6-dimethyl-2-[(5R)-3-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-en-8-yl]-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 176864214
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589518
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 156876722) is 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCC(F)(F)CC3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is SWTVUVSJEIXARA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-14-12-18(16(3)28-20-7-5-4-6-17(20)24(31)32)22-19(13-14)21(30)15(2)23(33-22)29-10-8-25(26,27)9-11-29/h4-7,12-13,16,28H,8-11H2,1-3H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 456.49 g/mol, XLogP of 5.52, 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-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 156876722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).