N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide

C29H43FN4O3 — CID 45110790

IUPACN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide
SMILESCC1(C)C[C@@](C)(CC(=O)NC2CCC(CCN3CCN(c4noc5ccc(F)cc45)CC3)CC2)CCO1
InChIInChI=1S/C29H43FN4O3/c1-28(2)20-29(3,11-17-36-28)19-26(35)31-23-7-4-21(5-8-23)10-12-33-13-15-34(16-14-33)27-24-18-22(30)6-9-25(24)37-32-27/h6,9,18,21,23H,4-5,7-8,10-17,19-20H2,1-3H3,(H,31,35)/t21?,23?,29-/m1/s1
InChIKeyUIVFSYDDMYVNPX-KGFICCSSSA-N
MW514.69 g/mol
LogP5.14
Rot. Bonds7

About N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide

N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide (PubChem CID 45110790) has the molecular formula C29H43FN4O3 and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide
PubChem CID45110790
Molecular FormulaC29H43FN4O3
Molecular Weight514.69 g/mol
Exact Mass514.33
IUPAC NameN-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide
SMILESCC1(C)C[C@@](C)(CC(=O)NC2CCC(CCN3CCN(c4noc5ccc(F)cc45)CC3)CC2)CCO1
InChIInChI=1S/C29H43FN4O3/c1-28(2)20-29(3,11-17-36-28)19-26(35)31-23-7-4-21(5-8-23)10-12-33-13-15-34(16-14-33)27-24-18-22(30)6-9-25(24)37-32-27/h6,9,18,21,23H,4-5,7-8,10-17,19-20H2,1-3H3,(H,31,35)/t21?,23?,29-/m1/s1
InChIKeyUIVFSYDDMYVNPX-KGFICCSSSA-N
XLogP5.14
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide with MolForge

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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]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide?
The IUPAC name of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide (CID 45110790) is N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide is CC1(C)C[C@@](C)(CC(=O)NC2CCC(CCN3CCN(c4noc5ccc(F)cc45)CC3)CC2)CCO1.
What is the InChIKey of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide?
The InChIKey is UIVFSYDDMYVNPX-KGFICCSSSA-N. The full InChI is InChI=1S/C29H43FN4O3/c1-28(2)20-29(3,11-17-36-28)19-26(35)31-23-7-4-21(5-8-23)10-12-33-13-15-34(16-14-33)27-24-18-22(30)6-9-25(24)37-32-27/h6,9,18,21,23H,4-5,7-8,10-17,19-20H2,1-3H3,(H,31,35)/t21?,23?,29-/m1/s1.
What are the key properties of N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide?
N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide has a molecular weight of 514.69 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 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]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide is sourced from PubChem (CID 45110790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).