N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide

C24H35FN4O3 — CID 45111675

IUPACN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)CC(=O)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1
InChIInChI=1S/C24H35FN4O3/c1-24(2,31)16-22(30)26-19-6-3-17(4-7-19)9-10-28-11-13-29(14-12-28)23-20-15-18(25)5-8-21(20)32-27-23/h5,8,15,17,19,31H,3-4,6-7,9-14,16H2,1-2H3,(H,26,30)
InChIKeyPXBGFURSTLDYTR-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.32
Rot. Bonds7

About N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide

N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide (PubChem CID 45111675) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide
PubChem CID45111675
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC NameN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)CC(=O)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1
InChIInChI=1S/C24H35FN4O3/c1-24(2,31)16-22(30)26-19-6-3-17(4-7-19)9-10-28-11-13-29(14-12-28)23-20-15-18(25)5-8-21(20)32-27-23/h5,8,15,17,19,31H,3-4,6-7,9-14,16H2,1-2H3,(H,26,30)
InChIKeyPXBGFURSTLDYTR-UHFFFAOYSA-N
XLogP3.32
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide?
The IUPAC name of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide (CID 45111675) is N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide?
The canonical SMILES for N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide is CC(C)(O)CC(=O)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide?
The InChIKey is PXBGFURSTLDYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-24(2,31)16-22(30)26-19-6-3-17(4-7-19)9-10-28-11-13-29(14-12-28)23-20-15-18(25)5-8-21(20)32-27-23/h5,8,15,17,19,31H,3-4,6-7,9-14,16H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide?
N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide has a molecular weight of 446.57 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 45111675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).