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

C29H29F4N3O3 — CID 11180291

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

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 11180291) has the molecular formula C29H29F4N3O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)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-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 11180291
• Molecular Formula: C29H29F4N3O3
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)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(OCCF)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C29H29F4N3O3/c1-19(36-27(37)28(2,3)39-26-17-23(11-13-35-26)29(31,32)33)25(22-6-4-5-21(15-22)18-34)16-20-7-9-24(10-8-20)38-14-12-30/h4-11,13,15,17,19,25H,12,14,16H2,1-3H3,(H,36,37)/t19-,25+/m0/s1
• InChIKey: MEGNNDVFUGZONN-UQBPGWFLSA-N
• XLogP: 6.01
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	6.01
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-(2-fluoroethoxy)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-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 11180291) is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)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-(2-fluoroethoxy)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-(2-fluoroethoxy)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(OCCF)cc1)c1cccc(C#N)c1.

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

The InChIKey is MEGNNDVFUGZONN-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H29F4N3O3/c1-19(36-27(37)28(2,3)39-26-17-23(11-13-35-26)29(31,32)33)25(22-6-4-5-21(15-22)18-34)16-20-7-9-24(10-8-20)38-14-12-30/h4-11,13,15,17,19,25H,12,14,16H2,1-3H3,(H,36,37)/t19-,25+/m0/s1.

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

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 543.56 g/mol, XLogP of 6.01, 11 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-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 11180291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).