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

C24H18F4N2O5 — CID 73055395

IUPAC4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid
SMILESCc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O
InChIInChI=1S/C24H18F4N2O5/c1-13-11-14(4-6-16(13)22(32)33)21(31)30-23(8-10-34-19-3-2-9-29-20(19)23)15-5-7-18(17(25)12-15)35-24(26,27)28/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyLEWSVQVJQNWYEM-QHCPKHFHSA-N
MW490.41 g/mol
LogP4.58
Rot. Bonds5

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

4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid (PubChem CID 73055395) has the molecular formula C24H18F4N2O5 and a molecular weight of 490.41 g/mol. Its IUPAC name is 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid
PubChem CID73055395
Molecular FormulaC24H18F4N2O5
Molecular Weight490.41 g/mol
Exact Mass490.12
IUPAC Name4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid
SMILESCc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O
InChIInChI=1S/C24H18F4N2O5/c1-13-11-14(4-6-16(13)22(32)33)21(31)30-23(8-10-34-19-3-2-9-29-20(19)23)15-5-7-18(17(25)12-15)35-24(26,27)28/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyLEWSVQVJQNWYEM-QHCPKHFHSA-N
XLogP4.58
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid (CID 73055395) is 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid is Cc1cc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)ccc1C(=O)O.
What is the InChIKey of 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid?
The InChIKey is LEWSVQVJQNWYEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18F4N2O5/c1-13-11-14(4-6-16(13)22(32)33)21(31)30-23(8-10-34-19-3-2-9-29-20(19)23)15-5-7-18(17(25)12-15)35-24(26,27)28/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid?
4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid has a molecular weight of 490.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 73055395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).