N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C33H36F3N3O2 — CID 44532891

IUPACN-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCC#N
InChIInChI=1S/C33H36F3N3O2/c1-23-22-31(41-20-15-37)24(2)21-30(23)27-13-18-39(19-14-27)17-4-3-16-38-32(40)28-7-5-25(6-8-28)26-9-11-29(12-10-26)33(34,35)36/h5-12,21-22,27H,3-4,13-14,16-20H2,1-2H3,(H,38,40)
InChIKeyQKVPLOWRTKLRAR-UHFFFAOYSA-N
MW563.66 g/mol
LogP7.28
Rot. Bonds10

About N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532891) has the molecular formula C33H36F3N3O2 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532891
Molecular FormulaC33H36F3N3O2
Molecular Weight563.66 g/mol
Exact Mass563.28
IUPAC NameN-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCC#N
InChIInChI=1S/C33H36F3N3O2/c1-23-22-31(41-20-15-37)24(2)21-30(23)27-13-18-39(19-14-27)17-4-3-16-38-32(40)28-7-5-25(6-8-28)26-9-11-29(12-10-26)33(34,35)36/h5-12,21-22,27H,3-4,13-14,16-20H2,1-2H3,(H,38,40)
InChIKeyQKVPLOWRTKLRAR-UHFFFAOYSA-N
XLogP7.28
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 91933867
CID 91933867
CID 155214091
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CID 71584823
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CID 11562422
CID 11562422
CID 44254057
CID 44254057
CID 58443192
CID 58443192
CID 58443229
CID 58443229
CID 58443230
CID 58443230
CID 25190484
CID 25190484
CID 11662896
CID 11662896
CID 71459820
CID 71459820
CID 23723659
CID 23723659

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532891) is N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is Cc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCC#N.
What is the InChIKey of N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QKVPLOWRTKLRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O2/c1-23-22-31(41-20-15-37)24(2)21-30(23)27-13-18-39(19-14-27)17-4-3-16-38-32(40)28-7-5-25(6-8-28)26-9-11-29(12-10-26)33(34,35)36/h5-12,21-22,27H,3-4,13-14,16-20H2,1-2H3,(H,38,40).
What are the key properties of N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 563.66 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(cyanomethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).