1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone

C35H35F4N5O3 — CID 58428500

IUPAC1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CCC(Cc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C35H35F4N5O3/c36-28-9-5-4-8-27(28)22-31(46)43-18-16-42(17-19-43)30-11-10-26(23-40-30)21-29(45)32-33(35(37,38)39)41-34(47-32)44-14-12-25(13-15-44)20-24-6-2-1-3-7-24/h1-11,23,25H,12-22H2
InChIKeyDITKAHPVRXZLAZ-UHFFFAOYSA-N
MW649.69 g/mol
LogP6.00
Rot. Bonds9

About 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone

1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 58428500) has the molecular formula C35H35F4N5O3 and a molecular weight of 649.69 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
PubChem CID58428500
Molecular FormulaC35H35F4N5O3
Molecular Weight649.69 g/mol
Exact Mass649.27
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CCC(Cc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C35H35F4N5O3/c36-28-9-5-4-8-27(28)22-31(46)43-18-16-42(17-19-43)30-11-10-26(23-40-30)21-29(45)32-33(35(37,38)39)41-34(47-32)44-14-12-25(13-15-44)20-24-6-2-1-3-7-24/h1-11,23,25H,12-22H2
InChIKeyDITKAHPVRXZLAZ-UHFFFAOYSA-N
XLogP6.00
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone with MolForge

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Related Compounds

N-[6-(4-phenylpiperidin-1-yl)pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67389970
N-[6-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68235802
(2-Methyl-4-phenyl-1,3-oxazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 76327957
N-[5-[4-[(2-methylphenyl)carbamoyl]phenyl]pyridin-2-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46196329
N-[6-[4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]pyridin-3-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207541
N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207661
2-(4-phenylpiperidin-1-yl)-N-[6-[4-(1,2,3,4-tetrahydroquinoline-2-carbonyl)piperazin-1-yl]pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207662
N-[6-[4-(N-cyano-C-pyrrolidin-1-ylcarbonimidoyl)piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207663
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyridin-3-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207664
N-[6-[4-(2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207783
N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207784
2-(4-phenylpiperidin-1-yl)-N-[6-[4-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperazin-1-yl]pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 58428500) is 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CCC(Cc3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is DITKAHPVRXZLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O3/c36-28-9-5-4-8-27(28)22-31(46)43-18-16-42(17-19-43)30-11-10-26(23-40-30)21-29(45)32-33(35(37,38)39)41-34(47-32)44-14-12-25(13-15-44)20-24-6-2-1-3-7-24/h1-11,23,25H,12-22H2.
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?
1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 649.69 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58428500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).