N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide

C28H33N3O3 — CID 25107185

IUPACN-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)CC1
InChIInChI=1S/C28H33N3O3/c1-19-3-6-24(17-26(19)30-27(32)23-9-11-25(34-2)12-10-23)28(33)31-15-13-22(14-16-31)21-7-4-20(18-29)5-8-21/h3-8,17,22-23,25H,9-16H2,1-2H3,(H,30,32)
InChIKeyYQBGILXSRWBUJN-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.03
Rot. Bonds5

About N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide

N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 25107185) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
PubChem CID25107185
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)CC1
InChIInChI=1S/C28H33N3O3/c1-19-3-6-24(17-26(19)30-27(32)23-9-11-25(34-2)12-10-23)28(33)31-15-13-22(14-16-31)21-7-4-20(18-29)5-8-21/h3-8,17,22-23,25H,9-16H2,1-2H3,(H,30,32)
InChIKeyYQBGILXSRWBUJN-UHFFFAOYSA-N
XLogP5.03
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
N-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]cyclopropanecarboxamide
CID 89273037
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 25107444
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-3-methylbutanamide
CID 91449961
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
1-acetyl-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]piperidine-4-carboxamide;N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide;N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 87727864
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
CID 25129333

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide (CID 25107185) is N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)CC1.
What is the InChIKey of N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is YQBGILXSRWBUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-3-6-24(17-26(19)30-27(32)23-9-11-25(34-2)12-10-23)28(33)31-15-13-22(14-16-31)21-7-4-20(18-29)5-8-21/h3-8,17,22-23,25H,9-16H2,1-2H3,(H,30,32).
What are the key properties of N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide?
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 25107185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).