2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide

C48H54F2N4O4 — CID 72544381

IUPAC2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide
SMILESCC(C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C48H54F2N4O4/c1-33(37-21-23-39(41(49)29-37)35-17-9-7-10-18-35)47(57)53-27-15-5-3-13-25-51-43-31-46(56)44(32-45(43)55)52-26-14-4-6-16-28-54-48(58)34(2)38-22-24-40(42(50)30-38)36-19-11-8-12-20-36/h7-12,17-24,29-34,51-52H,3-6,13-16,25-28H2,1-2H3,(H,53,57)(H,54,58)
InChIKeyIHPKWJKSEAEEAP-UHFFFAOYSA-N
MW788.98 g/mol
LogP8.66
Rot. Bonds22

About 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide

2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide (PubChem CID 72544381) has the molecular formula C48H54F2N4O4 and a molecular weight of 788.98 g/mol. Its IUPAC name is 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide.

Molecular Properties

Compound Name2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide
PubChem CID72544381
Molecular FormulaC48H54F2N4O4
Molecular Weight788.98 g/mol
Exact Mass788.41
IUPAC Name2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide
SMILESCC(C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C48H54F2N4O4/c1-33(37-21-23-39(41(49)29-37)35-17-9-7-10-18-35)47(57)53-27-15-5-3-13-25-51-43-31-46(56)44(32-45(43)55)52-26-14-4-6-16-28-54-48(58)34(2)38-22-24-40(42(50)30-38)36-19-11-8-12-20-36/h7-12,17-24,29-34,51-52H,3-6,13-16,25-28H2,1-2H3,(H,53,57)(H,54,58)
InChIKeyIHPKWJKSEAEEAP-UHFFFAOYSA-N
XLogP8.66
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.98
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide with MolForge

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Related Compounds

(2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide
CID 25221267
(2R)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide
CID 72545286
tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 72544830
(2S)-N-(3,5-difluorophenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 985824
N-[2-(chloromethyl)phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11233966
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]propanamide
CID 118723549
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(2-methylphenyl)propanamide
CID 850709
(2R)-N-(2,5-dimethylphenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 850717
2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate
CID 95242605
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide?
The IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide (CID 72544381) is 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide.
What is the SMILES notation for 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide?
The canonical SMILES for 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide is CC(C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide?
The InChIKey is IHPKWJKSEAEEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N4O4/c1-33(37-21-23-39(41(49)29-37)35-17-9-7-10-18-35)47(57)53-27-15-5-3-13-25-51-43-31-46(56)44(32-45(43)55)52-26-14-4-6-16-28-54-48(58)34(2)38-22-24-40(42(50)30-38)36-19-11-8-12-20-36/h7-12,17-24,29-34,51-52H,3-6,13-16,25-28H2,1-2H3,(H,53,57)(H,54,58).
What are the key properties of 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide?
2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide has a molecular weight of 788.98 g/mol, XLogP of 8.66, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide is sourced from PubChem (CID 72544381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).