3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

C27H25ClF3N3O3 — CID 154636102

About 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636102) has the molecular formula C27H25ClF3N3O3 and a molecular weight of 531.96 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• PubChem CID: 154636102
• Molecular Formula: C27H25ClF3N3O3
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.15
• IUPAC Name: 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• SMILES: CC1(O)CC(n2ncc(-c3[nH]cc(-c4cccc(OCc5ccccc5)c4Cl)c3CO)c2C(F)(F)F)C1
• InChI: InChI=1S/C27H25ClF3N3O3/c1-26(36)10-17(11-26)34-25(27(29,30)31)20(13-33-34)24-21(14-35)19(12-32-24)18-8-5-9-22(23(18)28)37-15-16-6-3-2-4-7-16/h2-9,12-13,17,32,35-36H,10-11,14-15H2,1H3
• InChIKey: PHNICMAROJORNI-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 83.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636102) is 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

What is the SMILES notation for 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The canonical SMILES for 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(n2ncc(-c3[nH]cc(-c4cccc(OCc5ccccc5)c4Cl)c3CO)c2C(F)(F)F)C1.

What is the InChIKey of 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The InChIKey is PHNICMAROJORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O3/c1-26(36)10-17(11-26)34-25(27(29,30)31)20(13-33-34)24-21(14-35)19(12-32-24)18-8-5-9-22(23(18)28)37-15-16-6-3-2-4-7-16/h2-9,12-13,17,32,35-36H,10-11,14-15H2,1H3.

What are the key properties of 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 531.96 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).