(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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Related Compounds

6-(8-fluoronaphthalen-2-yl)-3-[(2S)-3-methyl-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1H-pyridin-2-one
CID 137487344
N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-phenylpropanamide
CID 15983816
N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15983818
6-(8-fluoronaphthalen-2-yl)-3-[(2R)-3-methyl-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1H-pyridin-2-one
CID 164620081
1-Naphthaleneacetamide, alpha-(2-(N-benzyl-N-methylamino)ethyl)-alpha-isopropyl-
CID 102633
US12459899, Example 141
CID 156317915
US12459899, Example 58
CID 156317930
US12459899, Example 54
CID 156318009
US12459899, Example 137
CID 156318078
US12459899, Example 55
CID 156318086
US12459899, Example 69
CID 156318265
US12459899, Example 41
CID 156318334

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).