2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole

C25H25F3N4O5 — CID 169126103

IUPAC2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole
SMILESC=CCCC(OCc1ccccc1)c1nnc(-c2nc(O[C@H](C)CC=C)c(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C25H25F3N4O5/c1-4-6-13-20(35-15-17-11-8-7-9-12-17)23-30-31-24(37-23)21-19(32(33)34)14-18(25(26,27)28)22(29-21)36-16(3)10-5-2/h4-5,7-9,11-12,14,16,20H,1-2,6,10,13,15H2,3H3/t16-,20?/m1/s1
InChIKeyOFKPYNDPOHNITJ-QRIPLOBPSA-N
MW518.49 g/mol
LogP6.63
Rot. Bonds13

About 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole

2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole (PubChem CID 169126103) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole
PubChem CID169126103
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC Name2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole
SMILESC=CCCC(OCc1ccccc1)c1nnc(-c2nc(O[C@H](C)CC=C)c(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C25H25F3N4O5/c1-4-6-13-20(35-15-17-11-8-7-9-12-17)23-30-31-24(37-23)21-19(32(33)34)14-18(25(26,27)28)22(29-21)36-16(3)10-5-2/h4-5,7-9,11-12,14,16,20H,1-2,6,10,13,15H2,3H3/t16-,20?/m1/s1
InChIKeyOFKPYNDPOHNITJ-QRIPLOBPSA-N
XLogP6.63
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole (CID 169126103) is 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole is C=CCCC(OCc1ccccc1)c1nnc(-c2nc(O[C@H](C)CC=C)c(C(F)(F)F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole?
The InChIKey is OFKPYNDPOHNITJ-QRIPLOBPSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-4-6-13-20(35-15-17-11-8-7-9-12-17)23-30-31-24(37-23)21-19(32(33)34)14-18(25(26,27)28)22(29-21)36-16(3)10-5-2/h4-5,7-9,11-12,14,16,20H,1-2,6,10,13,15H2,3H3/t16-,20?/m1/s1.
What are the key properties of 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole?
2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole has a molecular weight of 518.49 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-6-[(2R)-pent-4-en-2-yl]oxy-5-(trifluoromethyl)-2-pyridinyl]-5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazole is sourced from PubChem (CID 169126103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).