N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide

C32H25F5N4O2S — CID 142455990

About N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide

N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide (PubChem CID 142455990) has the molecular formula C32H25F5N4O2S and a molecular weight of 624.64 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide
• PubChem CID: 142455990
• Molecular Formula: C32H25F5N4O2S
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.16
• IUPAC Name: N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide
• SMILES: O=C(c1ccc(F)cc1)N(C1CC1)C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ncc(C(F)(F)F)s2)C1
• InChI: InChI=1S/C32H25F5N4O2S/c33-21-4-1-18(2-5-21)30(43)40(23-11-12-23)25-8-3-20-13-26-19(16-39-41(26)24-9-6-22(34)7-10-24)14-31(20,15-25)28(42)29-38-17-27(44-29)32(35,36)37/h1-2,4-7,9-10,13,16-17,23,25H,3,8,11-12,14-15H2
• InChIKey: JXYJXKAAROICRA-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide?

The IUPAC name of N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide (CID 142455990) is N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide?

The canonical SMILES for N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide is O=C(c1ccc(F)cc1)N(C1CC1)C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ncc(C(F)(F)F)s2)C1.

What is the InChIKey of N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide?

The InChIKey is JXYJXKAAROICRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F5N4O2S/c33-21-4-1-18(2-5-21)30(43)40(23-11-12-23)25-8-3-20-13-26-19(16-39-41(26)24-9-6-22(34)7-10-24)14-31(20,15-25)28(42)29-38-17-27(44-29)32(35,36)37/h1-2,4-7,9-10,13,16-17,23,25H,3,8,11-12,14-15H2.

What are the key properties of N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide?

N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide has a molecular weight of 624.64 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide is sourced from PubChem (CID 142455990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).