N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C29H28F5N3O3 — CID 11478538

IUPACN-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(OCCF)cc1)c1cc(F)cc(C#N)c1
InChIInChI=1S/C29H28F5N3O3/c1-18(37-27(38)28(2,3)40-26-9-6-22(17-36-26)29(32,33)34)25(21-12-20(16-35)13-23(31)15-21)14-19-4-7-24(8-5-19)39-11-10-30/h4-9,12-13,15,17-18,25H,10-11,14H2,1-3H3,(H,37,38)
InChIKeyISOBQBOKEVAOGY-UHFFFAOYSA-N
MW561.55 g/mol
LogP6.15
Rot. Bonds11

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

N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 11478538) has the molecular formula C29H28F5N3O3 and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID11478538
Molecular FormulaC29H28F5N3O3
Molecular Weight561.55 g/mol
Exact Mass561.21
IUPAC NameN-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(OCCF)cc1)c1cc(F)cc(C#N)c1
InChIInChI=1S/C29H28F5N3O3/c1-18(37-27(38)28(2,3)40-26-9-6-22(17-36-26)29(32,33)34)25(21-12-20(16-35)13-23(31)15-21)14-19-4-7-24(8-5-19)39-11-10-30/h4-9,12-13,15,17-18,25H,10-11,14H2,1-3H3,(H,37,38)
InChIKeyISOBQBOKEVAOGY-UHFFFAOYSA-N
XLogP6.15
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 11478538) is N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(OCCF)cc1)c1cc(F)cc(C#N)c1.
What is the InChIKey of N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is ISOBQBOKEVAOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N3O3/c1-18(37-27(38)28(2,3)40-26-9-6-22(17-36-26)29(32,33)34)25(21-12-20(16-35)13-23(31)15-21)14-19-4-7-24(8-5-19)39-11-10-30/h4-9,12-13,15,17-18,25H,10-11,14H2,1-3H3,(H,37,38).
What are the key properties of N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 561.55 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyano-5-fluorophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 11478538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).