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

C31H35FN4O2 — CID 25206538

IUPACN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37)
InChIKeySIOXKMDYIGNNPU-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.32
Rot. Bonds7

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

N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide (PubChem CID 25206538) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
PubChem CID25206538
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC NameN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37)
InChIKeySIOXKMDYIGNNPU-UHFFFAOYSA-N
XLogP6.32
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide (CID 25206538) is N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide is O=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is SIOXKMDYIGNNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37).
What are the key properties of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide?
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 514.65 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 25206538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).