N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide

C17H15F6N3O — CID 100746456

IUPACN-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCn1cc2c(n1)CCC[C@@H]2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15F6N3O/c1-26-8-12-13(3-2-4-14(12)25-26)24-15(27)9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h5-8,13H,2-4H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyWZCIWPGLPHPKIE-ZDUSSCGKSA-N
MW391.32 g/mol
LogP4.27
Rot. Bonds2

About N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 100746456) has the molecular formula C17H15F6N3O and a molecular weight of 391.32 g/mol. Its IUPAC name is N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID100746456
Molecular FormulaC17H15F6N3O
Molecular Weight391.32 g/mol
Exact Mass391.11
IUPAC NameN-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCn1cc2c(n1)CCC[C@@H]2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15F6N3O/c1-26-8-12-13(3-2-4-14(12)25-26)24-15(27)9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h5-8,13H,2-4H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyWZCIWPGLPHPKIE-ZDUSSCGKSA-N
XLogP4.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide (CID 100746456) is N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide is Cn1cc2c(n1)CCC[C@@H]2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is WZCIWPGLPHPKIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15F6N3O/c1-26-8-12-13(3-2-4-14(12)25-26)24-15(27)9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h5-8,13H,2-4H2,1H3,(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 391.32 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 100746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).