N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C28H27ClF3N3O2 — CID 23404811

IUPACN-[4-(4-chlorophenyl)-3-indol-1-ylbutan-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(Cl)cc1)n1ccc2ccccc21
InChIInChI=1S/C28H27ClF3N3O2/c1-18(34-26(36)27(2,3)37-25-13-10-21(17-33-25)28(30,31)32)24(16-19-8-11-22(29)12-9-19)35-15-14-20-6-4-5-7-23(20)35/h4-15,17-18,24H,16H2,1-3H3,(H,34,36)
InChIKeyFVKYPEDAJSBXOK-UHFFFAOYSA-N
MW529.99 g/mol
LogP6.85
Rot. Bonds8

About N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 23404811) has the molecular formula C28H27ClF3N3O2 and a molecular weight of 529.99 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID23404811
Molecular FormulaC28H27ClF3N3O2
Molecular Weight529.99 g/mol
Exact Mass529.17
IUPAC NameN-[4-(4-chlorophenyl)-3-indol-1-ylbutan-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(Cl)cc1)n1ccc2ccccc21
InChIInChI=1S/C28H27ClF3N3O2/c1-18(34-26(36)27(2,3)37-25-13-10-21(17-33-25)28(30,31)32)24(16-19-8-11-22(29)12-9-19)35-15-14-20-6-4-5-7-23(20)35/h4-15,17-18,24H,16H2,1-3H3,(H,34,36)
InChIKeyFVKYPEDAJSBXOK-UHFFFAOYSA-N
XLogP6.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.99
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 23404811) is N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-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(Cl)cc1)n1ccc2ccccc21.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is FVKYPEDAJSBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O2/c1-18(34-26(36)27(2,3)37-25-13-10-21(17-33-25)28(30,31)32)24(16-19-8-11-22(29)12-9-19)35-15-14-20-6-4-5-7-23(20)35/h4-15,17-18,24H,16H2,1-3H3,(H,34,36).
What are the key properties of N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 529.99 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-indol-1-ylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 23404811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).