3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide

C38H34ClFN2O2 — CID 142531569

IUPAC3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide
SMILESC=C(c1ccc(Cl)cc1-c1ccc(C(=O)N[C@H](CCC)c2ccccc2)cc1C(C)=O)N(F)c1ccc2ccccc2c1C
InChIInChI=1S/C38H34ClFN2O2/c1-5-11-36(28-13-7-6-8-14-28)41-38(44)29-16-19-33(34(22-29)26(4)43)35-23-30(39)18-20-32(35)25(3)42(40)37-21-17-27-12-9-10-15-31(27)24(37)2/h6-10,12-23,36H,3,5,11H2,1-2,4H3,(H,41,44)/t36-/m1/s1
InChIKeyCODUUJCHZSGXCH-PSXMRANNSA-N
MW605.15 g/mol
LogP10.30
Rot. Bonds10

About 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide

3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide (PubChem CID 142531569) has the molecular formula C38H34ClFN2O2 and a molecular weight of 605.15 g/mol. Its IUPAC name is 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide.

Molecular Properties

Compound Name3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide
PubChem CID142531569
Molecular FormulaC38H34ClFN2O2
Molecular Weight605.15 g/mol
Exact Mass604.23
IUPAC Name3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide
SMILESC=C(c1ccc(Cl)cc1-c1ccc(C(=O)N[C@H](CCC)c2ccccc2)cc1C(C)=O)N(F)c1ccc2ccccc2c1C
InChIInChI=1S/C38H34ClFN2O2/c1-5-11-36(28-13-7-6-8-14-28)41-38(44)29-16-19-33(34(22-29)26(4)43)35-23-30(39)18-20-32(35)25(3)42(40)37-21-17-27-12-9-10-15-31(27)24(37)2/h6-10,12-23,36H,3,5,11H2,1-2,4H3,(H,41,44)/t36-/m1/s1
InChIKeyCODUUJCHZSGXCH-PSXMRANNSA-N
XLogP10.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.15
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide?
The IUPAC name of 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide (CID 142531569) is 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide.
What is the SMILES notation for 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide?
The canonical SMILES for 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide is C=C(c1ccc(Cl)cc1-c1ccc(C(=O)N[C@H](CCC)c2ccccc2)cc1C(C)=O)N(F)c1ccc2ccccc2c1C.
What is the InChIKey of 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide?
The InChIKey is CODUUJCHZSGXCH-PSXMRANNSA-N. The full InChI is InChI=1S/C38H34ClFN2O2/c1-5-11-36(28-13-7-6-8-14-28)41-38(44)29-16-19-33(34(22-29)26(4)43)35-23-30(39)18-20-32(35)25(3)42(40)37-21-17-27-12-9-10-15-31(27)24(37)2/h6-10,12-23,36H,3,5,11H2,1-2,4H3,(H,41,44)/t36-/m1/s1.
What are the key properties of 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide?
3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide has a molecular weight of 605.15 g/mol, XLogP of 10.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-[5-chloro-2-[1-[fluoro-(1-methylnaphthalen-2-yl)amino]ethenyl]phenyl]-N-[(1R)-1-phenylbutyl]benzamide is sourced from PubChem (CID 142531569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).