2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol

C30H47FN4O3 — CID 143958909

IUPAC2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol
SMILESCC(C)O.O=C(CC1CCCCC1)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1
InChIInChI=1S/C27H39FN4O2.C3H8O/c28-22-8-11-25-24(19-22)27(30-34-25)32-16-14-31(15-17-32)13-12-20-6-9-23(10-7-20)29-26(33)18-21-4-2-1-3-5-21;1-3(2)4/h8,11,19-21,23H,1-7,9-10,12-18H2,(H,29,33);3-4H,1-2H3
InChIKeyLJMNWHRUVBTUBZ-UHFFFAOYSA-N
MW530.73 g/mol
LogP5.51
Rot. Bonds7

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

2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol (PubChem CID 143958909) has the molecular formula C30H47FN4O3 and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol.

Molecular Properties

Compound Name2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol
PubChem CID143958909
Molecular FormulaC30H47FN4O3
Molecular Weight530.73 g/mol
Exact Mass530.36
IUPAC Name2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol
SMILESCC(C)O.O=C(CC1CCCCC1)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1
InChIInChI=1S/C27H39FN4O2.C3H8O/c28-22-8-11-25-24(19-22)27(30-34-25)32-16-14-31(15-17-32)13-12-20-6-9-23(10-7-20)29-26(33)18-21-4-2-1-3-5-21;1-3(2)4/h8,11,19-21,23H,1-7,9-10,12-18H2,(H,29,33);3-4H,1-2H3
InChIKeyLJMNWHRUVBTUBZ-UHFFFAOYSA-N
XLogP5.51
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol?
The IUPAC name of 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol (CID 143958909) is 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol.
What is the SMILES notation for 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol?
The canonical SMILES for 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol is CC(C)O.O=C(CC1CCCCC1)NC1CCC(CCN2CCN(c3noc4ccc(F)cc34)CC2)CC1.
What is the InChIKey of 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol?
The InChIKey is LJMNWHRUVBTUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4O2.C3H8O/c28-22-8-11-25-24(19-22)27(30-34-25)32-16-14-31(15-17-32)13-12-20-6-9-23(10-7-20)29-26(33)18-21-4-2-1-3-5-21;1-3(2)4/h8,11,19-21,23H,1-7,9-10,12-18H2,(H,29,33);3-4H,1-2H3.
What are the key properties of 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol?
2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol has a molecular weight of 530.73 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol is sourced from PubChem (CID 143958909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).