1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol

C28H28F5N3O2 — CID 11992433

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C28H28F5N3O2/c1-17-11-23(21-14-35-36(24(21)12-17)20-8-5-18(29)6-9-20)34-16-27(37,28(31,32)33)15-26(2,3)22-13-19(30)7-10-25(22)38-4/h5-14,34,37H,15-16H2,1-4H3
InChIKeyPWOIGKPPWQQBOE-UHFFFAOYSA-N
MW533.54 g/mol
LogP6.69
Rot. Bonds8

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol (PubChem CID 11992433) has the molecular formula C28H28F5N3O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol
PubChem CID11992433
Molecular FormulaC28H28F5N3O2
Molecular Weight533.54 g/mol
Exact Mass533.21
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C28H28F5N3O2/c1-17-11-23(21-14-35-36(24(21)12-17)20-8-5-18(29)6-9-20)34-16-27(37,28(31,32)33)15-26(2,3)22-13-19(30)7-10-25(22)38-4/h5-14,34,37H,15-16H2,1-4H3
InChIKeyPWOIGKPPWQQBOE-UHFFFAOYSA-N
XLogP6.69
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol (CID 11992433) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol?
The InChIKey is PWOIGKPPWQQBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N3O2/c1-17-11-23(21-14-35-36(24(21)12-17)20-8-5-18(29)6-9-20)34-16-27(37,28(31,32)33)15-26(2,3)22-13-19(30)7-10-25(22)38-4/h5-14,34,37H,15-16H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol has a molecular weight of 533.54 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 11992433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).