2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate

C32H42FN3O6 — CID 10769612

IUPAC2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OCCC2(CCN3CCC(c4noc5cc(F)ccc45)CC3)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C32H42FN3O6/c1-38-27-20-24(21-28(39-2)30(27)40-3)34-31(37)41-18-14-32(11-5-4-6-12-32)13-17-36-15-9-22(10-16-36)29-25-8-7-23(33)19-26(25)42-35-29/h7-8,19-22H,4-6,9-18H2,1-3H3,(H,34,37)
InChIKeyFPHHOFUBSNPXNB-UHFFFAOYSA-N
MW583.70 g/mol
LogP7.15
Rot. Bonds11

About 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate

2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate (PubChem CID 10769612) has the molecular formula C32H42FN3O6 and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate.

Molecular Properties

Compound Name2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate
PubChem CID10769612
Molecular FormulaC32H42FN3O6
Molecular Weight583.70 g/mol
Exact Mass583.31
IUPAC Name2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OCCC2(CCN3CCC(c4noc5cc(F)ccc45)CC3)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C32H42FN3O6/c1-38-27-20-24(21-28(39-2)30(27)40-3)34-31(37)41-18-14-32(11-5-4-6-12-32)13-17-36-15-9-22(10-16-36)29-25-8-7-23(33)19-26(25)42-35-29/h7-8,19-22H,4-6,9-18H2,1-3H3,(H,34,37)
InChIKeyFPHHOFUBSNPXNB-UHFFFAOYSA-N
XLogP7.15
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate?
The IUPAC name of 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate (CID 10769612) is 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate.
What is the SMILES notation for 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate?
The canonical SMILES for 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate is COc1cc(NC(=O)OCCC2(CCN3CCC(c4noc5cc(F)ccc45)CC3)CCCCC2)cc(OC)c1OC.
What is the InChIKey of 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate?
The InChIKey is FPHHOFUBSNPXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN3O6/c1-38-27-20-24(21-28(39-2)30(27)40-3)34-31(37)41-18-14-32(11-5-4-6-12-32)13-17-36-15-9-22(10-16-36)29-25-8-7-23(33)19-26(25)42-35-29/h7-8,19-22H,4-6,9-18H2,1-3H3,(H,34,37).
What are the key properties of 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate?
2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate has a molecular weight of 583.70 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]ethyl N-(3,4,5-trimethoxyphenyl)carbamate is sourced from PubChem (CID 10769612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).