N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide

C18H22F3N3OS — CID 58267608

IUPACN-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
SMILESCC(NC(=O)CCCn1nc(C(F)(F)F)c2c1CCCC2)c1cccs1
InChIInChI=1S/C18H22F3N3OS/c1-12(15-8-5-11-26-15)22-16(25)9-4-10-24-14-7-3-2-6-13(14)17(23-24)18(19,20)21/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,22,25)
InChIKeyRDAZUNNXDRYKOJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.50
Rot. Bonds6

About N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide

N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide (PubChem CID 58267608) has the molecular formula C18H22F3N3OS and a molecular weight of 385.46 g/mol. Its IUPAC name is N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide.

Molecular Properties

Compound NameN-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
PubChem CID58267608
Molecular FormulaC18H22F3N3OS
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC NameN-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
SMILESCC(NC(=O)CCCn1nc(C(F)(F)F)c2c1CCCC2)c1cccs1
InChIInChI=1S/C18H22F3N3OS/c1-12(15-8-5-11-26-15)22-16(25)9-4-10-24-14-7-3-2-6-13(14)17(23-24)18(19,20)21/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,22,25)
InChIKeyRDAZUNNXDRYKOJ-UHFFFAOYSA-N
XLogP4.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The IUPAC name of N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide (CID 58267608) is N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide.
What is the SMILES notation for N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The canonical SMILES for N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide is CC(NC(=O)CCCn1nc(C(F)(F)F)c2c1CCCC2)c1cccs1.
What is the InChIKey of N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The InChIKey is RDAZUNNXDRYKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3OS/c1-12(15-8-5-11-26-15)22-16(25)9-4-10-24-14-7-3-2-6-13(14)17(23-24)18(19,20)21/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,22,25).
What are the key properties of N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide has a molecular weight of 385.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-thiophen-2-ylethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide is sourced from PubChem (CID 58267608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).