3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide

C30H23F5N4O5 — CID 155317010

About 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide

3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide (PubChem CID 155317010) has the molecular formula C30H23F5N4O5 and a molecular weight of 614.53 g/mol. Its IUPAC name is 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide
• PubChem CID: 155317010
• Molecular Formula: C30H23F5N4O5
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.16
• IUPAC Name: 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide
• SMILES: CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(N)=O)cc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C30H23F5N4O5/c1-38(18-10-13-22-24(15-18)44-30(34,35)43-22)28(41)17-4-2-5-19(14-17)39-25-21(26(37-39)29(31,32)33)6-3-7-23(25)42-20-11-8-16(9-12-20)27(36)40/h2,4-5,8-15,23H,3,6-7H2,1H3,(H2,36,40)/t23-/m0/s1
• InChIKey: BMAAJYVMPKJJDB-QHCPKHFHSA-N
• XLogP: 6.04
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide?

The IUPAC name of 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide (CID 155317010) is 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide.

What is the SMILES notation for 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide?

The canonical SMILES for 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(N)=O)cc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide?

The InChIKey is BMAAJYVMPKJJDB-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H23F5N4O5/c1-38(18-10-13-22-24(15-18)44-30(34,35)43-22)28(41)17-4-2-5-19(14-17)39-25-21(26(37-39)29(31,32)33)6-3-7-23(25)42-20-11-8-16(9-12-20)27(36)40/h2,4-5,8-15,23H,3,6-7H2,1H3,(H2,36,40)/t23-/m0/s1.

What are the key properties of 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide?

3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide has a molecular weight of 614.53 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-7-(4-carbamoylphenoxy)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbenzamide is sourced from PubChem (CID 155317010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).