N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide

C28H40F2N4O3 — CID 90737424

IUPACN-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide
SMILESCOC1CCC(CC(=O)N(C)C2CCC(CCN3CCN(c4noc5cc(F)c(F)cc45)CC3)CC2)C1
InChIInChI=1S/C28H40F2N4O3/c1-32(27(35)16-20-5-8-22(15-20)36-2)21-6-3-19(4-7-21)9-10-33-11-13-34(14-12-33)28-23-17-24(29)25(30)18-26(23)37-31-28/h17-22H,3-16H2,1-2H3
InChIKeyTVWHEOKYQFEZRL-UHFFFAOYSA-N
MW518.65 g/mol
LogP4.84
Rot. Bonds8

About N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide

N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide (PubChem CID 90737424) has the molecular formula C28H40F2N4O3 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide
PubChem CID90737424
Molecular FormulaC28H40F2N4O3
Molecular Weight518.65 g/mol
Exact Mass518.31
IUPAC NameN-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide
SMILESCOC1CCC(CC(=O)N(C)C2CCC(CCN3CCN(c4noc5cc(F)c(F)cc45)CC3)CC2)C1
InChIInChI=1S/C28H40F2N4O3/c1-32(27(35)16-20-5-8-22(15-20)36-2)21-6-3-19(4-7-21)9-10-33-11-13-34(14-12-33)28-23-17-24(29)25(30)18-26(23)37-31-28/h17-22H,3-16H2,1-2H3
InChIKeyTVWHEOKYQFEZRL-UHFFFAOYSA-N
XLogP4.84
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide?
The IUPAC name of N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide (CID 90737424) is N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide.
What is the SMILES notation for N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide?
The canonical SMILES for N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide is COC1CCC(CC(=O)N(C)C2CCC(CCN3CCN(c4noc5cc(F)c(F)cc45)CC3)CC2)C1.
What is the InChIKey of N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide?
The InChIKey is TVWHEOKYQFEZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N4O3/c1-32(27(35)16-20-5-8-22(15-20)36-2)21-6-3-19(4-7-21)9-10-33-11-13-34(14-12-33)28-23-17-24(29)25(30)18-26(23)37-31-28/h17-22H,3-16H2,1-2H3.
What are the key properties of N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide?
N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide has a molecular weight of 518.65 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide is sourced from PubChem (CID 90737424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).