N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C26H27F3N8O5 — CID 46212589

IUPACN-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3[N+](=O)[O-])CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C26H27F3N8O5/c27-26(28,29)22-21(42-25(33-22)36-10-4-1-5-11-36)23(38)31-17-8-9-20(30-16-17)34-12-14-35(15-13-34)24(39)32-18-6-2-3-7-19(18)37(40)41/h2-3,6-9,16H,1,4-5,10-15H2,(H,31,38)(H,32,39)
InChIKeyQJRKPFJLYONYQF-UHFFFAOYSA-N
MW588.55 g/mol
LogP4.59
Rot. Bonds6

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

N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212589) has the molecular formula C26H27F3N8O5 and a molecular weight of 588.55 g/mol. Its IUPAC name is N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212589
Molecular FormulaC26H27F3N8O5
Molecular Weight588.55 g/mol
Exact Mass588.21
IUPAC NameN-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3[N+](=O)[O-])CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C26H27F3N8O5/c27-26(28,29)22-21(42-25(33-22)36-10-4-1-5-11-36)23(38)31-17-8-9-20(30-16-17)34-12-14-35(15-13-34)24(39)32-18-6-2-3-7-19(18)37(40)41/h2-3,6-9,16H,1,4-5,10-15H2,(H,31,38)(H,32,39)
InChIKeyQJRKPFJLYONYQF-UHFFFAOYSA-N
XLogP4.59
TPSA149.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212589) is N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3[N+](=O)[O-])CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is QJRKPFJLYONYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O5/c27-26(28,29)22-21(42-25(33-22)36-10-4-1-5-11-36)23(38)31-17-8-9-20(30-16-17)34-12-14-35(15-13-34)24(39)32-18-6-2-3-7-19(18)37(40)41/h2-3,6-9,16H,1,4-5,10-15H2,(H,31,38)(H,32,39).
What are the key properties of N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 588.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-nitrophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).