6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide

C24H28F2N4O3 — CID 135301995

IUPAC6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(OC4CCC(F)(F)CC4)cc3)n2)CC1
InChIInChI=1S/C24H28F2N4O3/c1-16(31)29-12-14-30(15-13-29)21-7-6-20(23(27)32)22(28-21)17-2-4-18(5-3-17)33-19-8-10-24(25,26)11-9-19/h2-7,19H,8-15H2,1H3,(H2,27,32)
InChIKeyRQDSFAXSYZGXBJ-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.47
Rot. Bonds5

About 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide

6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide (PubChem CID 135301995) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide
PubChem CID135301995
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(OC4CCC(F)(F)CC4)cc3)n2)CC1
InChIInChI=1S/C24H28F2N4O3/c1-16(31)29-12-14-30(15-13-29)21-7-6-20(23(27)32)22(28-21)17-2-4-18(5-3-17)33-19-8-10-24(25,26)11-9-19/h2-7,19H,8-15H2,1H3,(H2,27,32)
InChIKeyRQDSFAXSYZGXBJ-UHFFFAOYSA-N
XLogP3.47
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide (CID 135301995) is 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide is CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(OC4CCC(F)(F)CC4)cc3)n2)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide?
The InChIKey is RQDSFAXSYZGXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-16(31)29-12-14-30(15-13-29)21-7-6-20(23(27)32)22(28-21)17-2-4-18(5-3-17)33-19-8-10-24(25,26)11-9-19/h2-7,19H,8-15H2,1H3,(H2,27,32).
What are the key properties of 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide?
6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-2-[4-(4,4-difluorocyclohexyl)oxyphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 135301995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).