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

C41H46F4N6O4 — CID 170065356

IUPACN-[[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
SMILESCc1cc(N2CCN(CCCCOc3ccc(C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)cc3)CC2)c(F)cc1CN(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C41H46F4N6O4/c1-28-22-38(36(42)23-32(28)26-51(27-52)37-10-11-39(53)47-40(37)54)50-19-17-48(18-20-50)14-2-3-21-55-34-8-5-29(6-9-34)30-12-15-49(16-13-30)33-7-4-31(25-46)35(24-33)41(43,44)45/h4-9,22-24,27,30,37H,2-3,10-21,26H2,1H3,(H,47,53,54)
InChIKeyCTWFNXVFKWABSB-UHFFFAOYSA-N
MW762.85 g/mol
LogP6.15
Rot. Bonds13

About 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

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 (PubChem CID 170065356) has the molecular formula C41H46F4N6O4 and a molecular weight of 762.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID170065356
Molecular FormulaC41H46F4N6O4
Molecular Weight762.85 g/mol
Exact Mass762.35
IUPAC NameN-[[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
SMILESCc1cc(N2CCN(CCCCOc3ccc(C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)cc3)CC2)c(F)cc1CN(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C41H46F4N6O4/c1-28-22-38(36(42)23-32(28)26-51(27-52)37-10-11-39(53)47-40(37)54)50-19-17-48(18-20-50)14-2-3-21-55-34-8-5-29(6-9-34)30-12-15-49(16-13-30)33-7-4-31(25-46)35(24-33)41(43,44)45/h4-9,22-24,27,30,37H,2-3,10-21,26H2,1H3,(H,47,53,54)
InChIKeyCTWFNXVFKWABSB-UHFFFAOYSA-N
XLogP6.15
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.85
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 170067452
4-[(4R)-4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]-3,3-dimethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992566
ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992761
N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane
CID 166484398
4-[(3R)-3-[4-(4-hydroxybutoxy)phenyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992538
4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170064889
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide
CID 155713620
N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide
CID 140860624
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992407
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CCN(CCCCOc3ccc(C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)cc3)CC2)c(F)cc1CN(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 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?
The InChIKey is CTWFNXVFKWABSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F4N6O4/c1-28-22-38(36(42)23-32(28)26-51(27-52)37-10-11-39(53)47-40(37)54)50-19-17-48(18-20-50)14-2-3-21-55-34-8-5-29(6-9-34)30-12-15-49(16-13-30)33-7-4-31(25-46)35(24-33)41(43,44)45/h4-9,22-24,27,30,37H,2-3,10-21,26H2,1H3,(H,47,53,54).
What are the key properties of 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?
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 has a molecular weight of 762.85 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170065356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).