5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine

C28H24F6N6O5 — CID 163376754

IUPAC5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine
SMILESC=CCCC(Nc1nc(-c2nnc([C@@](CC=C)(OCc3ccccc3)C(F)(F)F)o2)c([N+](=O)[O-])cc1C(F)(F)F)c1ncco1
InChIInChI=1S/C28H24F6N6O5/c1-3-5-11-19(23-35-13-14-43-23)36-22-18(27(29,30)31)15-20(40(41)42)21(37-22)24-38-39-25(45-24)26(12-4-2,28(32,33)34)44-16-17-9-7-6-8-10-17/h3-4,6-10,13-15,19H,1-2,5,11-12,16H2,(H,36,37)/t19?,26-/m1/s1
InChIKeySBVXIONADFALGS-COTLDPOVSA-N
MW638.53 g/mol
LogP7.72
Rot. Bonds14

About 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine

5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine (PubChem CID 163376754) has the molecular formula C28H24F6N6O5 and a molecular weight of 638.53 g/mol. Its IUPAC name is 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine
PubChem CID163376754
Molecular FormulaC28H24F6N6O5
Molecular Weight638.53 g/mol
Exact Mass638.17
IUPAC Name5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine
SMILESC=CCCC(Nc1nc(-c2nnc([C@@](CC=C)(OCc3ccccc3)C(F)(F)F)o2)c([N+](=O)[O-])cc1C(F)(F)F)c1ncco1
InChIInChI=1S/C28H24F6N6O5/c1-3-5-11-19(23-35-13-14-43-23)36-22-18(27(29,30)31)15-20(40(41)42)21(37-22)24-38-39-25(45-24)26(12-4-2,28(32,33)34)44-16-17-9-7-6-8-10-17/h3-4,6-10,13-15,19H,1-2,5,11-12,16H2,(H,36,37)/t19?,26-/m1/s1
InChIKeySBVXIONADFALGS-COTLDPOVSA-N
XLogP7.72
TPSA142.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine (CID 163376754) is 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine is C=CCCC(Nc1nc(-c2nnc([C@@](CC=C)(OCc3ccccc3)C(F)(F)F)o2)c([N+](=O)[O-])cc1C(F)(F)F)c1ncco1.
What is the InChIKey of 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?
The InChIKey is SBVXIONADFALGS-COTLDPOVSA-N. The full InChI is InChI=1S/C28H24F6N6O5/c1-3-5-11-19(23-35-13-14-43-23)36-22-18(27(29,30)31)15-20(40(41)42)21(37-22)24-38-39-25(45-24)26(12-4-2,28(32,33)34)44-16-17-9-7-6-8-10-17/h3-4,6-10,13-15,19H,1-2,5,11-12,16H2,(H,36,37)/t19?,26-/m1/s1.
What are the key properties of 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?
5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine has a molecular weight of 638.53 g/mol, XLogP of 7.72, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[1-(1,3-oxazol-2-yl)pent-4-enyl]-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 163376754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).