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

C34H39F3N6O4 — CID 58428480

IUPACN-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC(=O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C34H39F3N6O4/c1-22(44)23-7-9-26(10-8-23)32(46)42-19-17-41(18-20-42)28-12-11-27(21-38-28)39-31(45)29-30(34(35,36)37)40-33(47-29)43-15-13-25(14-16-43)24-5-3-2-4-6-24/h2-6,11-12,21,23,25-26H,7-10,13-20H2,1H3,(H,39,45)
InChIKeyQOHILJGVGILFCL-UHFFFAOYSA-N
MW652.72 g/mol
LogP5.77
Rot. Bonds7

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

N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 58428480) has the molecular formula C34H39F3N6O4 and a molecular weight of 652.72 g/mol. Its IUPAC name is N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID58428480
Molecular FormulaC34H39F3N6O4
Molecular Weight652.72 g/mol
Exact Mass652.30
IUPAC NameN-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC(=O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C34H39F3N6O4/c1-22(44)23-7-9-26(10-8-23)32(46)42-19-17-41(18-20-42)28-12-11-27(21-38-28)39-31(45)29-30(34(35,36)37)40-33(47-29)43-15-13-25(14-16-43)24-5-3-2-4-6-24/h2-6,11-12,21,23,25-26H,7-10,13-20H2,1H3,(H,39,45)
InChIKeyQOHILJGVGILFCL-UHFFFAOYSA-N
XLogP5.77
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 58428480) is N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC(=O)C1CCC(C(=O)N2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is QOHILJGVGILFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N6O4/c1-22(44)23-7-9-26(10-8-23)32(46)42-19-17-41(18-20-42)28-12-11-27(21-38-28)39-31(45)29-30(34(35,36)37)40-33(47-29)43-15-13-25(14-16-43)24-5-3-2-4-6-24/h2-6,11-12,21,23,25-26H,7-10,13-20H2,1H3,(H,39,45).
What are the key properties of N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 652.72 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-acetylcyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 58428480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).