N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C26H28F4N6O2 — CID 46207664

IUPACN-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(c5ccccc5F)CC4)nc3)o2)C1
InChIInChI=1S/C26H28F4N6O2/c1-17-5-4-10-36(16-17)25-33-23(26(28,29)30)22(38-25)24(37)32-18-8-9-21(31-15-18)35-13-11-34(12-14-35)20-7-3-2-6-19(20)27/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3,(H,32,37)
InChIKeyJOOQHMRLSREHPR-UHFFFAOYSA-N
MW532.54 g/mol
LogP5.04
Rot. Bonds5

About N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46207664) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46207664
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC NameN-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(c5ccccc5F)CC4)nc3)o2)C1
InChIInChI=1S/C26H28F4N6O2/c1-17-5-4-10-36(16-17)25-33-23(26(28,29)30)22(38-25)24(37)32-18-8-9-21(31-15-18)35-13-11-34(12-14-35)20-7-3-2-6-19(20)27/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3,(H,32,37)
InChIKeyJOOQHMRLSREHPR-UHFFFAOYSA-N
XLogP5.04
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46207664) is N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(c5ccccc5F)CC4)nc3)o2)C1.
What is the InChIKey of N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is JOOQHMRLSREHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O2/c1-17-5-4-10-36(16-17)25-33-23(26(28,29)30)22(38-25)24(37)32-18-8-9-21(31-15-18)35-13-11-34(12-14-35)20-7-3-2-6-19(20)27/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3,(H,32,37).
What are the key properties of N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46207664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).