N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide

C25H28ClFN4O2 — CID 127040790

IUPACN-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIInChI=1S/C25H28ClFN4O2/c26-19-1-4-21(5-2-19)28-25(32)31-13-7-17(8-14-31)16-30-11-9-18(10-12-30)24-22-6-3-20(27)15-23(22)33-29-24/h1-6,15,17-18H,7-14,16H2,(H,28,32)
InChIKeyVLJMUNAYNSOADQ-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.74
Rot. Bonds4

About N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide

N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide (PubChem CID 127040790) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide
PubChem CID127040790
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC NameN-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIInChI=1S/C25H28ClFN4O2/c26-19-1-4-21(5-2-19)28-25(32)31-13-7-17(8-14-31)16-30-11-9-18(10-12-30)24-22-6-3-20(27)15-23(22)33-29-24/h1-6,15,17-18H,7-14,16H2,(H,28,32)
InChIKeyVLJMUNAYNSOADQ-UHFFFAOYSA-N
XLogP5.74
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide (CID 127040790) is N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide?
The InChIKey is VLJMUNAYNSOADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c26-19-1-4-21(5-2-19)28-25(32)31-13-7-17(8-14-31)16-30-11-9-18(10-12-30)24-22-6-3-20(27)15-23(22)33-29-24/h1-6,15,17-18H,7-14,16H2,(H,28,32).
What are the key properties of N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide?
N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 127040790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).