4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one

C23H29FN2O3 — CID 91207520

IUPAC4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one
SMILESCCc1ccc(Nc2cnccc2C(=O)CCCC2CCCC(O)C2O)c(F)c1
InChIInChI=1S/C23H29FN2O3/c1-2-15-9-10-19(18(24)13-15)26-20-14-25-12-11-17(20)21(27)7-3-5-16-6-4-8-22(28)23(16)29/h9-14,16,22-23,26,28-29H,2-8H2,1H3
InChIKeyYJEHJRAMAFZBAK-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.40
Rot. Bonds8

About 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one

4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one (PubChem CID 91207520) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one.

Molecular Properties

Compound Name4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one
PubChem CID91207520
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one
SMILESCCc1ccc(Nc2cnccc2C(=O)CCCC2CCCC(O)C2O)c(F)c1
InChIInChI=1S/C23H29FN2O3/c1-2-15-9-10-19(18(24)13-15)26-20-14-25-12-11-17(20)21(27)7-3-5-16-6-4-8-22(28)23(16)29/h9-14,16,22-23,26,28-29H,2-8H2,1H3
InChIKeyYJEHJRAMAFZBAK-UHFFFAOYSA-N
XLogP4.40
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one?
The IUPAC name of 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one (CID 91207520) is 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one.
What is the SMILES notation for 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one?
The canonical SMILES for 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one is CCc1ccc(Nc2cnccc2C(=O)CCCC2CCCC(O)C2O)c(F)c1.
What is the InChIKey of 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one?
The InChIKey is YJEHJRAMAFZBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-2-15-9-10-19(18(24)13-15)26-20-14-25-12-11-17(20)21(27)7-3-5-16-6-4-8-22(28)23(16)29/h9-14,16,22-23,26,28-29H,2-8H2,1H3.
What are the key properties of 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one?
4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one has a molecular weight of 400.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one is sourced from PubChem (CID 91207520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).