[2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid

C27H18Cl2F3N5O6 — CID 174053926

IUPAC[2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
SMILESN#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(OC(F)(F)F)cc2)C3=O)c(Cl)c1)C(=O)NC(=O)O
InChIInChI=1S/C27H18Cl2F3N5O6/c28-20-10-16(35-36-22(12-33)24(38)34-26(40)41)11-21(29)23(20)42-18-5-6-19-15(9-18)7-8-37(25(19)39)13-14-1-3-17(4-2-14)43-27(30,31)32/h1-6,9-11,35H,7-8,13H2,(H,34,38)(H,40,41)
InChIKeyHWAKIRJWYMHNOZ-UHFFFAOYSA-N
MW636.37 g/mol
LogP5.97
Rot. Bonds8

About [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid

[2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid (PubChem CID 174053926) has the molecular formula C27H18Cl2F3N5O6 and a molecular weight of 636.37 g/mol. Its IUPAC name is [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid.

Molecular Properties

Compound Name[2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
PubChem CID174053926
Molecular FormulaC27H18Cl2F3N5O6
Molecular Weight636.37 g/mol
Exact Mass635.06
IUPAC Name[2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
SMILESN#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(OC(F)(F)F)cc2)C3=O)c(Cl)c1)C(=O)NC(=O)O
InChIInChI=1S/C27H18Cl2F3N5O6/c28-20-10-16(35-36-22(12-33)24(38)34-26(40)41)11-21(29)23(20)42-18-5-6-19-15(9-18)7-8-37(25(19)39)13-14-1-3-17(4-2-14)43-27(30,31)32/h1-6,9-11,35H,7-8,13H2,(H,34,38)(H,40,41)
InChIKeyHWAKIRJWYMHNOZ-UHFFFAOYSA-N
XLogP5.97
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.37
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?
The IUPAC name of [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid (CID 174053926) is [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid.
What is the SMILES notation for [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?
The canonical SMILES for [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid is N#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(OC(F)(F)F)cc2)C3=O)c(Cl)c1)C(=O)NC(=O)O.
What is the InChIKey of [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?
The InChIKey is HWAKIRJWYMHNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3N5O6/c28-20-10-16(35-36-22(12-33)24(38)34-26(40)41)11-21(29)23(20)42-18-5-6-19-15(9-18)7-8-37(25(19)39)13-14-1-3-17(4-2-14)43-27(30,31)32/h1-6,9-11,35H,7-8,13H2,(H,34,38)(H,40,41).
What are the key properties of [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?
[2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid has a molecular weight of 636.37 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid is sourced from PubChem (CID 174053926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).