2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C28H22F4N4O2 — CID 118408580

IUPAC2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(O)c1ccc2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C28H22F4N4O2/c1-15(37)17-8-9-23-20(12-17)26(25(33-23)16-6-4-3-5-7-16)34-27(38)19-13-18(24-10-11-36(2)35-24)21(14-22(19)29)28(30,31)32/h3-15,33,37H,1-2H3,(H,34,38)
InChIKeyCZZOBCDGOOJREF-UHFFFAOYSA-N
MW522.50 g/mol
LogP6.70
Rot. Bonds5

About 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118408580) has the molecular formula C28H22F4N4O2 and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118408580
Molecular FormulaC28H22F4N4O2
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC Name2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(O)c1ccc2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C28H22F4N4O2/c1-15(37)17-8-9-23-20(12-17)26(25(33-23)16-6-4-3-5-7-16)34-27(38)19-13-18(24-10-11-36(2)35-24)21(14-22(19)29)28(30,31)32/h3-15,33,37H,1-2H3,(H,34,38)
InChIKeyCZZOBCDGOOJREF-UHFFFAOYSA-N
XLogP6.70
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118408580) is 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC(O)c1ccc2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c2c1.
What is the InChIKey of 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is CZZOBCDGOOJREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O2/c1-15(37)17-8-9-23-20(12-17)26(25(33-23)16-6-4-3-5-7-16)34-27(38)19-13-18(24-10-11-36(2)35-24)21(14-22(19)29)28(30,31)32/h3-15,33,37H,1-2H3,(H,34,38).
What are the key properties of 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 522.50 g/mol, XLogP of 6.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).