2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide

C41H48F3N7O4 — CID 170065711

IUPAC2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide
SMILESN#Cc1ccc(N2CCC(c3ccc(OC4CC(CCN5CCN(c6ccc(C=O)c(CNC(CCN=O)C(N)=O)c6)CC5)C4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C41H48F3N7O4/c42-41(43,44)38-24-35(5-1-31(38)25-45)50-15-11-30(12-16-50)29-3-7-36(8-4-29)55-37-21-28(22-37)10-14-49-17-19-51(20-18-49)34-6-2-32(27-52)33(23-34)26-47-39(40(46)53)9-13-48-54/h1-8,23-24,27-28,30,37,39,47H,9-22,26H2,(H2,46,53)
InChIKeyCJOXDMKUARXTAP-UHFFFAOYSA-N
MW759.87 g/mol
LogP6.24
Rot. Bonds16

About 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide

2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide (PubChem CID 170065711) has the molecular formula C41H48F3N7O4 and a molecular weight of 759.87 g/mol. Its IUPAC name is 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide.

Molecular Properties

Compound Name2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide
PubChem CID170065711
Molecular FormulaC41H48F3N7O4
Molecular Weight759.87 g/mol
Exact Mass759.37
IUPAC Name2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide
SMILESN#Cc1ccc(N2CCC(c3ccc(OC4CC(CCN5CCN(c6ccc(C=O)c(CNC(CCN=O)C(N)=O)c6)CC5)C4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C41H48F3N7O4/c42-41(43,44)38-24-35(5-1-31(38)25-45)50-15-11-30(12-16-50)29-3-7-36(8-4-29)55-37-21-28(22-37)10-14-49-17-19-51(20-18-49)34-6-2-32(27-52)33(23-34)26-47-39(40(46)53)9-13-48-54/h1-8,23-24,27-28,30,37,39,47H,9-22,26H2,(H2,46,53)
InChIKeyCJOXDMKUARXTAP-UHFFFAOYSA-N
XLogP6.24
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.87
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide with MolForge

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Related Compounds

4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide
CID 170070669
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
4-[(3R)-3-[4-(4-hydroxybutoxy)phenyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992538
ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992761
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
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 89025286
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781317
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
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992686

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide?
The IUPAC name of 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide (CID 170065711) is 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide.
What is the SMILES notation for 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide?
The canonical SMILES for 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide is N#Cc1ccc(N2CCC(c3ccc(OC4CC(CCN5CCN(c6ccc(C=O)c(CNC(CCN=O)C(N)=O)c6)CC5)C4)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide?
The InChIKey is CJOXDMKUARXTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O4/c42-41(43,44)38-24-35(5-1-31(38)25-45)50-15-11-30(12-16-50)29-3-7-36(8-4-29)55-37-21-28(22-37)10-14-49-17-19-51(20-18-49)34-6-2-32(27-52)33(23-34)26-47-39(40(46)53)9-13-48-54/h1-8,23-24,27-28,30,37,39,47H,9-22,26H2,(H2,46,53).
What are the key properties of 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide?
2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide has a molecular weight of 759.87 g/mol, XLogP of 6.24, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[2-[3-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-2-formylphenyl]methylamino]-4-nitrosobutanamide is sourced from PubChem (CID 170065711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).