ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C29H40F3N3O — CID 168992761

IUPACethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC.CCCNCCCCCOc1ccc(C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C27H34F3N3O.C2H6/c1-2-14-32-15-4-3-5-18-34-25-10-7-21(8-11-25)22-12-16-33(17-13-22)24-9-6-23(20-31)26(19-24)27(28,29)30;1-2/h6-11,19,22,32H,2-5,12-18H2,1H3;1-2H3
InChIKeyOWCGULJXDHWMMD-UHFFFAOYSA-N
MW503.65 g/mol
LogP7.54
Rot. Bonds11

About ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992761) has the molecular formula C29H40F3N3O and a molecular weight of 503.65 g/mol. Its IUPAC name is ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Nameethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168992761
Molecular FormulaC29H40F3N3O
Molecular Weight503.65 g/mol
Exact Mass503.31
IUPAC Nameethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC.CCCNCCCCCOc1ccc(C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C27H34F3N3O.C2H6/c1-2-14-32-15-4-3-5-18-34-25-10-7-21(8-11-25)22-12-16-33(17-13-22)24-9-6-23(20-31)26(19-24)27(28,29)30;1-2/h6-11,19,22,32H,2-5,12-18H2,1H3;1-2H3
InChIKeyOWCGULJXDHWMMD-UHFFFAOYSA-N
XLogP7.54
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 57.54
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

4-[(3R)-3-[4-(4-hydroxybutoxy)phenyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992538
2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile
CID 168992677
4-[4-[4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992779
N-[[4-[4-[4-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]butyl]piperazin-1-yl]-5-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 170065356
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561421
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992761) is ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC.CCCNCCCCCOc1ccc(C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OWCGULJXDHWMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O.C2H6/c1-2-14-32-15-4-3-5-18-34-25-10-7-21(8-11-25)22-12-16-33(17-13-22)24-9-6-23(20-31)26(19-24)27(28,29)30;1-2/h6-11,19,22,32H,2-5,12-18H2,1H3;1-2H3.
What are the key properties of ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 503.65 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).