N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide

C20H23ClF3N3O2 — CID 58267412

IUPACN-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)CCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C20H23ClF3N3O2/c1-12(19(28)25-15-11-13(21)7-8-17(15)29-2)9-10-27-16-6-4-3-5-14(16)18(26-27)20(22,23)24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,25,28)
InChIKeyOPHDGGNPUXNNJX-UHFFFAOYSA-N
MW429.87 g/mol
LogP5.11
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide

N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide (PubChem CID 58267412) has the molecular formula C20H23ClF3N3O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
PubChem CID58267412
Molecular FormulaC20H23ClF3N3O2
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)CCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C20H23ClF3N3O2/c1-12(19(28)25-15-11-13(21)7-8-17(15)29-2)9-10-27-16-6-4-3-5-14(16)18(26-27)20(22,23)24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,25,28)
InChIKeyOPHDGGNPUXNNJX-UHFFFAOYSA-N
XLogP5.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.87
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide (CID 58267412) is N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide is COc1ccc(Cl)cc1NC(=O)C(C)CCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The InChIKey is OPHDGGNPUXNNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O2/c1-12(19(28)25-15-11-13(21)7-8-17(15)29-2)9-10-27-16-6-4-3-5-14(16)18(26-27)20(22,23)24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,25,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide has a molecular weight of 429.87 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide is sourced from PubChem (CID 58267412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).