3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide

C24H24F4N4O2 — CID 69369407

IUPAC3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)c(F)c2)ccc1OCCC1CCCN1
InChIInChI=1S/C24H24F4N4O2/c1-32-21(8-11-30-32)18-14-17(5-7-22(18)34-12-9-16-3-2-10-29-16)31-23(33)15-4-6-19(20(25)13-15)24(26,27)28/h4-8,11,13-14,16,29H,2-3,9-10,12H2,1H3,(H,31,33)
InChIKeyHKBRYOFZMOHZCK-UHFFFAOYSA-N
MW476.47 g/mol
LogP5.02
Rot. Bonds7

About 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide

3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 69369407) has the molecular formula C24H24F4N4O2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID69369407
Molecular FormulaC24H24F4N4O2
Molecular Weight476.47 g/mol
Exact Mass476.18
IUPAC Name3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)c(F)c2)ccc1OCCC1CCCN1
InChIInChI=1S/C24H24F4N4O2/c1-32-21(8-11-30-32)18-14-17(5-7-22(18)34-12-9-16-3-2-10-29-16)31-23(33)15-4-6-19(20(25)13-15)24(26,27)28/h4-8,11,13-14,16,29H,2-3,9-10,12H2,1H3,(H,31,33)
InChIKeyHKBRYOFZMOHZCK-UHFFFAOYSA-N
XLogP5.02
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide (CID 69369407) is 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)c(F)c2)ccc1OCCC1CCCN1.
What is the InChIKey of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is HKBRYOFZMOHZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O2/c1-32-21(8-11-30-32)18-14-17(5-7-22(18)34-12-9-16-3-2-10-29-16)31-23(33)15-4-6-19(20(25)13-15)24(26,27)28/h4-8,11,13-14,16,29H,2-3,9-10,12H2,1H3,(H,31,33).
What are the key properties of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide?
3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 476.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 69369407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).