(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide

C28H24FN3O3 — CID 57407346

IUPAC(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C28H24FN3O3/c1-19(33)30-26(18-20-6-3-2-4-7-20)28(34)32-27-9-5-8-25(31-27)21-10-14-23(15-11-21)35-24-16-12-22(29)13-17-24/h2-17,26H,18H2,1H3,(H,30,33)(H,31,32,34)/t26-/m0/s1
InChIKeyFLBUCJBVHOFOAQ-SANMLTNESA-N
MW469.52 g/mol
LogP5.37
Rot. Bonds8

About (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide

(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide (PubChem CID 57407346) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide
PubChem CID57407346
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C28H24FN3O3/c1-19(33)30-26(18-20-6-3-2-4-7-20)28(34)32-27-9-5-8-25(31-27)21-10-14-23(15-11-21)35-24-16-12-22(29)13-17-24/h2-17,26H,18H2,1H3,(H,30,33)(H,31,32,34)/t26-/m0/s1
InChIKeyFLBUCJBVHOFOAQ-SANMLTNESA-N
XLogP5.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Ethoxy-3-fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10346321
2-[3-(4-Methylphenoxy)phenyl]-1-[8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 76314247
6-[4-(4-Fluorophenoxy)phenyl]-N-[2-(1-piperidinyl)ethyl]-2-pyridinecarboxamide
CID 11247128
3-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)propanamide
CID 24830062
N-(2-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830389
N-(2-(6-(3,5-bis(trifluoromethyl)benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830549
N-(2-(6-(4-fluoro-3-(trifluoromethyl)benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830704
N-[2-[6-(benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
CID 24830706
N-[2-[2-(4-methoxyphenyl)-6-[(3-methoxyphenyl)methylamino]-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
CID 24831013
N-(2-(2-(4-methoxyphenyl)-6-(3-methylbenzylamino)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24831014
N-(2-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethoxy)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24831015
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 25183860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide (CID 57407346) is (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide?
The InChIKey is FLBUCJBVHOFOAQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-19(33)30-26(18-20-6-3-2-4-7-20)28(34)32-27-9-5-8-25(31-27)21-10-14-23(15-11-21)35-24-16-12-22(29)13-17-24/h2-17,26H,18H2,1H3,(H,30,33)(H,31,32,34)/t26-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide?
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide has a molecular weight of 469.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide is sourced from PubChem (CID 57407346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).