2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide

C31H39FN4O3 — CID 66740664

IUPAC2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide
SMILESNC(=O)c1ccc(N2CCOCC2)cc1C1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIInChI=1S/C31H39FN4O3/c32-24-5-7-27-29(19-24)39-34-30(27)23-10-13-35(14-11-23)12-9-21-1-3-22(4-2-21)28-20-25(6-8-26(28)31(33)37)36-15-17-38-18-16-36/h5-8,19-23H,1-4,9-18H2,(H2,33,37)
InChIKeyHTIJJZVIZMHSGY-UHFFFAOYSA-N
MW534.68 g/mol
LogP5.45
Rot. Bonds7

About 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide

2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide (PubChem CID 66740664) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide
PubChem CID66740664
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Name2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide
SMILESNC(=O)c1ccc(N2CCOCC2)cc1C1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIInChI=1S/C31H39FN4O3/c32-24-5-7-27-29(19-24)39-34-30(27)23-10-13-35(14-11-23)12-9-21-1-3-22(4-2-21)28-20-25(6-8-26(28)31(33)37)36-15-17-38-18-16-36/h5-8,19-23H,1-4,9-18H2,(H2,33,37)
InChIKeyHTIJJZVIZMHSGY-UHFFFAOYSA-N
XLogP5.45
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide?
The IUPAC name of 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide (CID 66740664) is 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide is NC(=O)c1ccc(N2CCOCC2)cc1C1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide?
The InChIKey is HTIJJZVIZMHSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O3/c32-24-5-7-27-29(19-24)39-34-30(27)23-10-13-35(14-11-23)12-9-21-1-3-22(4-2-21)28-20-25(6-8-26(28)31(33)37)36-15-17-38-18-16-36/h5-8,19-23H,1-4,9-18H2,(H2,33,37).
What are the key properties of 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide?
2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide has a molecular weight of 534.68 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 66740664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).