N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide

C36H39F3N6O7 — CID 167164659

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide
SMILESCC(O)(COc1ccc(NCCNCCCOc2ccc(CC(=O)NC3CCC(=O)NC3=O)cc2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C36H39F3N6O7/c1-35(50,34(49)43-26-6-5-24(21-40)29(20-26)36(37,38)39)22-52-28-11-7-25(8-12-28)42-17-16-41-15-2-18-51-27-9-3-23(4-10-27)19-32(47)44-30-13-14-31(46)45-33(30)48/h3-12,20,30,41-42,50H,2,13-19,22H2,1H3,(H,43,49)(H,44,47)(H,45,46,48)
InChIKeyLGRPDNDYFZVZIG-UHFFFAOYSA-N
MW724.74 g/mol
LogP3.28
Rot. Bonds17

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide (PubChem CID 167164659) has the molecular formula C36H39F3N6O7 and a molecular weight of 724.74 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide
PubChem CID167164659
Molecular FormulaC36H39F3N6O7
Molecular Weight724.74 g/mol
Exact Mass724.28
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide
SMILESCC(O)(COc1ccc(NCCNCCCOc2ccc(CC(=O)NC3CCC(=O)NC3=O)cc2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C36H39F3N6O7/c1-35(50,34(49)43-26-6-5-24(21-40)29(20-26)36(37,38)39)22-52-28-11-7-25(8-12-28)42-17-16-41-15-2-18-51-27-9-3-23(4-10-27)19-32(47)44-30-13-14-31(46)45-33(30)48/h3-12,20,30,41-42,50H,2,13-19,22H2,1H3,(H,43,49)(H,44,47)(H,45,46,48)
InChIKeyLGRPDNDYFZVZIG-UHFFFAOYSA-N
XLogP3.28
TPSA190.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
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
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpropanamide
CID 71566634
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 95988791
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 166938179
CID 53377084
CID 53377084
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-9-(oxan-2-yloxy)nonanamide
CID 69164862

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide (CID 167164659) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide is CC(O)(COc1ccc(NCCNCCCOc2ccc(CC(=O)NC3CCC(=O)NC3=O)cc2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide?
The InChIKey is LGRPDNDYFZVZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O7/c1-35(50,34(49)43-26-6-5-24(21-40)29(20-26)36(37,38)39)22-52-28-11-7-25(8-12-28)42-17-16-41-15-2-18-51-27-9-3-23(4-10-27)19-32(47)44-30-13-14-31(46)45-33(30)48/h3-12,20,30,41-42,50H,2,13-19,22H2,1H3,(H,43,49)(H,44,47)(H,45,46,48).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide has a molecular weight of 724.74 g/mol, XLogP of 3.28, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenoxy]propylamino]ethylamino]phenoxy]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 167164659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).