(3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide

C24H22FN3O — CID 89162562

IUPAC(3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide
SMILESC=C(c1cc(C#N)cc2ccccc12)N(C)C[C@@H](CC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O/c1-16(23-12-17(14-26)11-19-5-3-4-6-22(19)23)28(2)15-20(13-24(27)29)18-7-9-21(25)10-8-18/h3-12,20H,1,13,15H2,2H3,(H2,27,29)/t20-/m1/s1
InChIKeyVZGNDAPFKJGALB-HXUWFJFHSA-N
MW387.46 g/mol
LogP4.41
Rot. Bonds7

About (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide

(3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide (PubChem CID 89162562) has the molecular formula C24H22FN3O and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide
PubChem CID89162562
Molecular FormulaC24H22FN3O
Molecular Weight387.46 g/mol
Exact Mass387.17
IUPAC Name(3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide
SMILESC=C(c1cc(C#N)cc2ccccc12)N(C)C[C@@H](CC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O/c1-16(23-12-17(14-26)11-19-5-3-4-6-22(19)23)28(2)15-20(13-24(27)29)18-7-9-21(25)10-8-18/h3-12,20H,1,13,15H2,2H3,(H2,27,29)/t20-/m1/s1
InChIKeyVZGNDAPFKJGALB-HXUWFJFHSA-N
XLogP4.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide?
The IUPAC name of (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide (CID 89162562) is (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide.
What is the SMILES notation for (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide?
The canonical SMILES for (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide is C=C(c1cc(C#N)cc2ccccc12)N(C)C[C@@H](CC(N)=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide?
The InChIKey is VZGNDAPFKJGALB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22FN3O/c1-16(23-12-17(14-26)11-19-5-3-4-6-22(19)23)28(2)15-20(13-24(27)29)18-7-9-21(25)10-8-18/h3-12,20H,1,13,15H2,2H3,(H2,27,29)/t20-/m1/s1.
What are the key properties of (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide?
(3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide has a molecular weight of 387.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide is sourced from PubChem (CID 89162562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).