N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C28H27F4N3O3 — CID 16748196

IUPACN-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCOc1ccc(C[C@@H](c2cc(F)cc(C#N)c2)[C@H](C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C28H27F4N3O3/c1-17(35-26(36)27(2,3)38-25-10-7-21(16-34-25)28(30,31)32)24(13-18-5-8-23(37-4)9-6-18)20-11-19(15-33)12-22(29)14-20/h5-12,14,16-17,24H,13H2,1-4H3,(H,35,36)/t17-,24+/m0/s1
InChIKeyYVUOHTCCPJDRFX-BXKMTCNYSA-N
MW529.53 g/mol
LogP5.81
Rot. Bonds9

About N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 16748196) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID16748196
Molecular FormulaC28H27F4N3O3
Molecular Weight529.53 g/mol
Exact Mass529.20
IUPAC NameN-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCOc1ccc(C[C@@H](c2cc(F)cc(C#N)c2)[C@H](C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C28H27F4N3O3/c1-17(35-26(36)27(2,3)38-25-10-7-21(16-34-25)28(30,31)32)24(13-18-5-8-23(37-4)9-6-18)20-11-19(15-33)12-22(29)14-20/h5-12,14,16-17,24H,13H2,1-4H3,(H,35,36)/t17-,24+/m0/s1
InChIKeyYVUOHTCCPJDRFX-BXKMTCNYSA-N
XLogP5.81
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 16748196) is N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is COc1ccc(C[C@@H](c2cc(F)cc(C#N)c2)[C@H](C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is YVUOHTCCPJDRFX-BXKMTCNYSA-N. The full InChI is InChI=1S/C28H27F4N3O3/c1-17(35-26(36)27(2,3)38-25-10-7-21(16-34-25)28(30,31)32)24(13-18-5-8-23(37-4)9-6-18)20-11-19(15-33)12-22(29)14-20/h5-12,14,16-17,24H,13H2,1-4H3,(H,35,36)/t17-,24+/m0/s1.
What are the key properties of N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 529.53 g/mol, XLogP of 5.81, 9 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-cyano-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 16748196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).