N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide

C26H17F5N4O5 — CID 71144024

IUPACN-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide
SMILESO=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc([N+](=O)[O-])c(OCc2ccccc2)n1
InChIInChI=1S/C26H17F5N4O5/c27-17-7-4-12-32-23(17)22(16-8-11-21(18(28)13-16)40-26(29,30)31)34-24(36)19-9-10-20(35(37)38)25(33-19)39-14-15-5-2-1-3-6-15/h1-13,22H,14H2,(H,34,36)
InChIKeyRWKSETLVHHBBPL-UHFFFAOYSA-N
MW560.44 g/mol
LogP5.66
Rot. Bonds9

About N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide

N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide (PubChem CID 71144024) has the molecular formula C26H17F5N4O5 and a molecular weight of 560.44 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide
PubChem CID71144024
Molecular FormulaC26H17F5N4O5
Molecular Weight560.44 g/mol
Exact Mass560.11
IUPAC NameN-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide
SMILESO=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc([N+](=O)[O-])c(OCc2ccccc2)n1
InChIInChI=1S/C26H17F5N4O5/c27-17-7-4-12-32-23(17)22(16-8-11-21(18(28)13-16)40-26(29,30)31)34-24(36)19-9-10-20(35(37)38)25(33-19)39-14-15-5-2-1-3-6-15/h1-13,22H,14H2,(H,34,36)
InChIKeyRWKSETLVHHBBPL-UHFFFAOYSA-N
XLogP5.66
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide (CID 71144024) is N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide is O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc([N+](=O)[O-])c(OCc2ccccc2)n1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide?
The InChIKey is RWKSETLVHHBBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N4O5/c27-17-7-4-12-32-23(17)22(16-8-11-21(18(28)13-16)40-26(29,30)31)34-24(36)19-9-10-20(35(37)38)25(33-19)39-14-15-5-2-1-3-6-15/h1-13,22H,14H2,(H,34,36).
What are the key properties of N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide?
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide has a molecular weight of 560.44 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-6-phenylmethoxypyridine-2-carboxamide is sourced from PubChem (CID 71144024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).