2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide

C53H46F10N4O7 — CID 87558839

IUPAC2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)(c2ccccc2)C(N)(C(=O)N(CCc2ccc(C(F)(F)F)cc2)C2=COC=C(C3=CC=CC(F)(F)C3(F)F)O2)c2ccccc2OC)cc1OC
InChIInChI=1S/C53H46F10N4O7/c1-70-41-14-8-7-12-39(41)50(65,47(69)67(29-26-34-17-21-37(22-18-34)53(61,62)63)45-32-73-31-44(74-45)40-13-9-27-48(54,55)51(40,56)57)49(64,35-10-5-4-6-11-35)46(68)66(38-23-24-42(71-2)43(30-38)72-3)28-25-33-15-19-36(20-16-33)52(58,59)60/h4-24,27,30-32H,25-26,28-29,64-65H2,1-3H3
InChIKeyYHIQQTUXDCNXNN-UHFFFAOYSA-N
MW1040.95 g/mol
LogP10.56
Rot. Bonds17

About 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide

2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide (PubChem CID 87558839) has the molecular formula C53H46F10N4O7 and a molecular weight of 1040.95 g/mol. Its IUPAC name is 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide.

Molecular Properties

Compound Name2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide
PubChem CID87558839
Molecular FormulaC53H46F10N4O7
Molecular Weight1040.95 g/mol
Exact Mass1040.32
IUPAC Name2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)(c2ccccc2)C(N)(C(=O)N(CCc2ccc(C(F)(F)F)cc2)C2=COC=C(C3=CC=CC(F)(F)C3(F)F)O2)c2ccccc2OC)cc1OC
InChIInChI=1S/C53H46F10N4O7/c1-70-41-14-8-7-12-39(41)50(65,47(69)67(29-26-34-17-21-37(22-18-34)53(61,62)63)45-32-73-31-44(74-45)40-13-9-27-48(54,55)51(40,56)57)49(64,35-10-5-4-6-11-35)46(68)66(38-23-24-42(71-2)43(30-38)72-3)28-25-33-15-19-36(20-16-33)52(58,59)60/h4-24,27,30-32H,25-26,28-29,64-65H2,1-3H3
InChIKeyYHIQQTUXDCNXNN-UHFFFAOYSA-N
XLogP10.56
TPSA138.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.95
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide with MolForge

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Related Compounds

2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide
CID 87551503
2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(3,4-dimethoxyphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 158682423
3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide
CID 70298408
(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 68728602
2-amino-N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25181697
2-amino-N-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25183549
N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid
CID 158942975
N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 25011804
(2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide
CID 87551747
N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 158502253
2-amino-2-(2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58007603
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide?
The IUPAC name of 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide (CID 87558839) is 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide.
What is the SMILES notation for 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide?
The canonical SMILES for 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide is COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)(c2ccccc2)C(N)(C(=O)N(CCc2ccc(C(F)(F)F)cc2)C2=COC=C(C3=CC=CC(F)(F)C3(F)F)O2)c2ccccc2OC)cc1OC.
What is the InChIKey of 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide?
The InChIKey is YHIQQTUXDCNXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46F10N4O7/c1-70-41-14-8-7-12-39(41)50(65,47(69)67(29-26-34-17-21-37(22-18-34)53(61,62)63)45-32-73-31-44(74-45)40-13-9-27-48(54,55)51(40,56)57)49(64,35-10-5-4-6-11-35)46(68)66(38-23-24-42(71-2)43(30-38)72-3)28-25-33-15-19-36(20-16-33)52(58,59)60/h4-24,27,30-32H,25-26,28-29,64-65H2,1-3H3.
What are the key properties of 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide?
2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide has a molecular weight of 1040.95 g/mol, XLogP of 10.56, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-2-phenyl-N'-[6-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxin-2-yl]-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide is sourced from PubChem (CID 87558839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).