5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide

C22H22F3N5O2 — CID 118464781

IUPAC5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccn3)CC2)o1
InChIInChI=1S/C22H22F3N5O2/c1-15-13-27-21(32-15)20(31)28-18-12-16(22(23,24)25)5-6-19(18)30-10-8-29(9-11-30)14-17-4-2-3-7-26-17/h2-7,12-13H,8-11,14H2,1H3,(H,28,31)
InChIKeyFZIINBCRLCDCOU-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.97
Rot. Bonds5

About 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide

5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 118464781) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID118464781
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccn3)CC2)o1
InChIInChI=1S/C22H22F3N5O2/c1-15-13-27-21(32-15)20(31)28-18-12-16(22(23,24)25)5-6-19(18)30-10-8-29(9-11-30)14-17-4-2-3-7-26-17/h2-7,12-13H,8-11,14H2,1H3,(H,28,31)
InChIKeyFZIINBCRLCDCOU-UHFFFAOYSA-N
XLogP3.97
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide (CID 118464781) is 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide is Cc1cnc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccn3)CC2)o1.
What is the InChIKey of 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is FZIINBCRLCDCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-15-13-27-21(32-15)20(31)28-18-12-16(22(23,24)25)5-6-19(18)30-10-8-29(9-11-30)14-17-4-2-3-7-26-17/h2-7,12-13H,8-11,14H2,1H3,(H,28,31).
What are the key properties of 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide?
5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 118464781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).