N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C28H27F4N3O3 — CID 11353054

About N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 11353054) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 11353054
• Molecular Formula: C28H27F4N3O3
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: C[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(OCF)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C28H27F4N3O3/c1-18(35-26(36)27(2,3)38-25-15-22(11-12-34-25)28(30,31)32)24(21-6-4-5-20(13-21)16-33)14-19-7-9-23(10-8-19)37-17-29/h4-13,15,18,24H,14,17H2,1-3H3,(H,35,36)/t18-,24+/m0/s1
• InChIKey: METBBHBMBHFWQM-MHECFPHRSA-N
• XLogP: 5.97
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 11353054) is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is C[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(OCF)cc1)c1cccc(C#N)c1.

What is the InChIKey of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is METBBHBMBHFWQM-MHECFPHRSA-N. The full InChI is InChI=1S/C28H27F4N3O3/c1-18(35-26(36)27(2,3)38-25-15-22(11-12-34-25)28(30,31)32)24(21-6-4-5-20(13-21)16-33)14-19-7-9-23(10-8-19)37-17-29/h4-13,15,18,24H,14,17H2,1-3H3,(H,35,36)/t18-,24+/m0/s1.

What are the key properties of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 529.53 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 11353054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).