6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

C24H21F3N4O3 — CID 86272608

IUPAC6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CCNC(=O)C4)c3)cc2)n1
InChIInChI=1S/C24H21F3N4O3/c25-24(26,27)19-9-8-18(12-16(19)13-31-11-10-29-22(32)14-31)34-17-6-4-15(5-7-17)20-2-1-3-21(30-20)23(28)33/h1-9,12H,10-11,13-14H2,(H2,28,33)(H,29,32)
InChIKeyZWKNRJLBCBQJKP-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.59
Rot. Bonds6

About 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 86272608) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID86272608
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CCNC(=O)C4)c3)cc2)n1
InChIInChI=1S/C24H21F3N4O3/c25-24(26,27)19-9-8-18(12-16(19)13-31-11-10-29-22(32)14-31)34-17-6-4-15(5-7-17)20-2-1-3-21(30-20)23(28)33/h1-9,12H,10-11,13-14H2,(H2,28,33)(H,29,32)
InChIKeyZWKNRJLBCBQJKP-UHFFFAOYSA-N
XLogP3.59
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 86272608) is 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CCNC(=O)C4)c3)cc2)n1.
What is the InChIKey of 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is ZWKNRJLBCBQJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c25-24(26,27)19-9-8-18(12-16(19)13-31-11-10-29-22(32)14-31)34-17-6-4-15(5-7-17)20-2-1-3-21(30-20)23(28)33/h1-9,12H,10-11,13-14H2,(H2,28,33)(H,29,32).
What are the key properties of 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 470.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(3-oxopiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86272608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).