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

C29H29ClF3N3O2 — CID 23404791

IUPACN-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)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(Cl)cc1)c1cn(C)c2ccccc12
InChIInChI=1S/C29H29ClF3N3O2/c1-18(35-27(37)28(2,3)38-26-14-11-20(16-34-26)29(31,32)33)23(15-19-9-12-21(30)13-10-19)24-17-36(4)25-8-6-5-7-22(24)25/h5-14,16-18,23H,15H2,1-4H3,(H,35,37)
InChIKeyKHDDRXHDDYYART-UHFFFAOYSA-N
MW544.02 g/mol
LogP6.93
Rot. Bonds8

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

N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 23404791) has the molecular formula C29H29ClF3N3O2 and a molecular weight of 544.02 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID23404791
Molecular FormulaC29H29ClF3N3O2
Molecular Weight544.02 g/mol
Exact Mass543.19
IUPAC NameN-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)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(Cl)cc1)c1cn(C)c2ccccc12
InChIInChI=1S/C29H29ClF3N3O2/c1-18(35-27(37)28(2,3)38-26-14-11-20(16-34-26)29(31,32)33)23(15-19-9-12-21(30)13-10-19)24-17-36(4)25-8-6-5-7-22(24)25/h5-14,16-18,23H,15H2,1-4H3,(H,35,37)
InChIKeyKHDDRXHDDYYART-UHFFFAOYSA-N
XLogP6.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.02
LogP ≤ 56.93
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-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 23404791) is N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)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(Cl)cc1)c1cn(C)c2ccccc12.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is KHDDRXHDDYYART-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N3O2/c1-18(35-27(37)28(2,3)38-26-14-11-20(16-34-26)29(31,32)33)23(15-19-9-12-21(30)13-10-19)24-17-36(4)25-8-6-5-7-22(24)25/h5-14,16-18,23H,15H2,1-4H3,(H,35,37).
What are the key properties of N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[4-(4-chlorophenyl)-3-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 544.02 g/mol, XLogP of 6.93, 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-(1-methylindol-3-yl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 23404791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).