N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide

C29H32F3N3O2S — CID 145369125

IUPACN-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide
SMILESC=Nc1cc(C(=O)NCc2ccc(SCC)cc2)ccc1N(CCc1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C29H32F3N3O2S/c1-5-38-25-13-8-22(9-14-25)19-34-28(36)23-10-15-27(26(18-23)33-4)35(20(2)3)17-16-21-6-11-24(12-7-21)37-29(30,31)32/h6-15,18,20H,4-5,16-17,19H2,1-3H3,(H,34,36)
InChIKeyOYYVHZITHUIYEJ-UHFFFAOYSA-N
MW543.66 g/mol
LogP7.42
Rot. Bonds12

About N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide

N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide (PubChem CID 145369125) has the molecular formula C29H32F3N3O2S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide
PubChem CID145369125
Molecular FormulaC29H32F3N3O2S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide
SMILESC=Nc1cc(C(=O)NCc2ccc(SCC)cc2)ccc1N(CCc1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C29H32F3N3O2S/c1-5-38-25-13-8-22(9-14-25)19-34-28(36)23-10-15-27(26(18-23)33-4)35(20(2)3)17-16-21-6-11-24(12-7-21)37-29(30,31)32/h6-15,18,20H,4-5,16-17,19H2,1-3H3,(H,34,36)
InChIKeyOYYVHZITHUIYEJ-UHFFFAOYSA-N
XLogP7.42
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide (CID 145369125) is N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide is C=Nc1cc(C(=O)NCc2ccc(SCC)cc2)ccc1N(CCc1ccc(OC(F)(F)F)cc1)C(C)C.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide?
The InChIKey is OYYVHZITHUIYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2S/c1-5-38-25-13-8-22(9-14-25)19-34-28(36)23-10-15-27(26(18-23)33-4)35(20(2)3)17-16-21-6-11-24(12-7-21)37-29(30,31)32/h6-15,18,20H,4-5,16-17,19H2,1-3H3,(H,34,36).
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide?
N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide has a molecular weight of 543.66 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-3-(methylideneamino)-4-[propan-2-yl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzamide is sourced from PubChem (CID 145369125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).