N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C32H28ClF6N3O3 — CID 91495796

IUPACN-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCCCN(CCOc1ccc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H28ClF6N3O3/c1-2-11-42(19-20-14-23(31(34,35)36)17-24(15-20)32(37,38)39)12-13-45-29-10-8-22(25-5-3-4-6-26(25)29)18-40-41-30(44)21-7-9-28(43)27(33)16-21/h3-10,14-18,43H,2,11-13,19H2,1H3,(H,41,44)/b40-18-
InChIKeyXLOBFJYCMADQTG-POHGQRKGSA-N
MW652.04 g/mol
LogP8.29
Rot. Bonds11

About N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 91495796) has the molecular formula C32H28ClF6N3O3 and a molecular weight of 652.04 g/mol. Its IUPAC name is N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID91495796
Molecular FormulaC32H28ClF6N3O3
Molecular Weight652.04 g/mol
Exact Mass651.17
IUPAC NameN-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCCCN(CCOc1ccc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H28ClF6N3O3/c1-2-11-42(19-20-14-23(31(34,35)36)17-24(15-20)32(37,38)39)12-13-45-29-10-8-22(25-5-3-4-6-26(25)29)18-40-41-30(44)21-7-9-28(43)27(33)16-21/h3-10,14-18,43H,2,11-13,19H2,1H3,(H,41,44)/b40-18-
InChIKeyXLOBFJYCMADQTG-POHGQRKGSA-N
XLogP8.29
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.04
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 90785402
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-chloro-N-[(E)-[4-[[4-(difluoromethoxy)phenyl]methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091622
3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092111
3-chloro-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514166
2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium
CID 72514397
3-chloro-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583
N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091758

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 91495796) is N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is CCCN(CCOc1ccc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is XLOBFJYCMADQTG-POHGQRKGSA-N. The full InChI is InChI=1S/C32H28ClF6N3O3/c1-2-11-42(19-20-14-23(31(34,35)36)17-24(15-20)32(37,38)39)12-13-45-29-10-8-22(25-5-3-4-6-26(25)29)18-40-41-30(44)21-7-9-28(43)27(33)16-21/h3-10,14-18,43H,2,11-13,19H2,1H3,(H,41,44)/b40-18-.
What are the key properties of N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 652.04 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 91495796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).