N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide

C28H35ClN2O2 — CID 16756519

IUPACN-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide
SMILESO=C(CCCN1CCC(c2cccc(NC(=O)C3CCCCC3)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H35ClN2O2/c29-25-13-11-22(12-14-25)27(32)10-5-17-31-18-15-21(16-19-31)24-8-4-9-26(20-24)30-28(33)23-6-2-1-3-7-23/h4,8-9,11-14,20-21,23H,1-3,5-7,10,15-19H2,(H,30,33)
InChIKeyLMCSTGAXXHEOCA-UHFFFAOYSA-N
MW467.05 g/mol
LogP6.70
Rot. Bonds8

About N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide

N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide (PubChem CID 16756519) has the molecular formula C28H35ClN2O2 and a molecular weight of 467.05 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide
PubChem CID16756519
Molecular FormulaC28H35ClN2O2
Molecular Weight467.05 g/mol
Exact Mass466.24
IUPAC NameN-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide
SMILESO=C(CCCN1CCC(c2cccc(NC(=O)C3CCCCC3)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H35ClN2O2/c29-25-13-11-22(12-14-25)27(32)10-5-17-31-18-15-21(16-19-31)24-8-4-9-26(20-24)30-28(33)23-6-2-1-3-7-23/h4,8-9,11-14,20-21,23H,1-3,5-7,10,15-19H2,(H,30,33)
InChIKeyLMCSTGAXXHEOCA-UHFFFAOYSA-N
XLogP6.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide (CID 16756519) is N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide is O=C(CCCN1CCC(c2cccc(NC(=O)C3CCCCC3)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide?
The InChIKey is LMCSTGAXXHEOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O2/c29-25-13-11-22(12-14-25)27(32)10-5-17-31-18-15-21(16-19-31)24-8-4-9-26(20-24)30-28(33)23-6-2-1-3-7-23/h4,8-9,11-14,20-21,23H,1-3,5-7,10,15-19H2,(H,30,33).
What are the key properties of N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide?
N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 467.05 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 16756519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).