2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid

C24H19F3N2O5 — CID 73055393

IUPAC2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid
SMILESCc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)cc3)CCOc3cccnc32)ccc1C(=O)O
InChIInChI=1S/C24H19F3N2O5/c1-14-13-15(4-9-18(14)22(31)32)21(30)29-23(10-12-33-19-3-2-11-28-20(19)23)16-5-7-17(8-6-16)34-24(25,26)27/h2-9,11,13H,10,12H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1
InChIKeyQOYXSJVYWWCYII-QHCPKHFHSA-N
MW472.42 g/mol
LogP4.44
Rot. Bonds5

About 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid

2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid (PubChem CID 73055393) has the molecular formula C24H19F3N2O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid
PubChem CID73055393
Molecular FormulaC24H19F3N2O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Name2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid
SMILESCc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)cc3)CCOc3cccnc32)ccc1C(=O)O
InChIInChI=1S/C24H19F3N2O5/c1-14-13-15(4-9-18(14)22(31)32)21(30)29-23(10-12-33-19-3-2-11-28-20(19)23)16-5-7-17(8-6-16)34-24(25,26)27/h2-9,11,13H,10,12H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1
InChIKeyQOYXSJVYWWCYII-QHCPKHFHSA-N
XLogP4.44
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid (CID 73055393) is 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid is Cc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)cc3)CCOc3cccnc32)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid?
The InChIKey is QOYXSJVYWWCYII-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F3N2O5/c1-14-13-15(4-9-18(14)22(31)32)21(30)29-23(10-12-33-19-3-2-11-28-20(19)23)16-5-7-17(8-6-16)34-24(25,26)27/h2-9,11,13H,10,12H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1.
What are the key properties of 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid?
2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid has a molecular weight of 472.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 73055393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).