2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

C25H22ClF5N2O3 — CID 87305064

IUPAC2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(Cl)ncc1N(C)C(=O)C(C)(C)c1cc(OC(F)F)cc(OC(F)F)c1
InChIInChI=1S/C25H22ClF5N2O3/c1-13-7-15(27)5-6-18(13)19-11-21(26)32-12-20(19)33(4)22(34)25(2,3)14-8-16(35-23(28)29)10-17(9-14)36-24(30)31/h5-12,23-24H,1-4H3
InChIKeyNEPOQMZYCDTPFC-UHFFFAOYSA-N
MW528.91 g/mol
LogP6.99
Rot. Bonds8

About 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87305064) has the molecular formula C25H22ClF5N2O3 and a molecular weight of 528.91 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID87305064
Molecular FormulaC25H22ClF5N2O3
Molecular Weight528.91 g/mol
Exact Mass528.12
IUPAC Name2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(Cl)ncc1N(C)C(=O)C(C)(C)c1cc(OC(F)F)cc(OC(F)F)c1
InChIInChI=1S/C25H22ClF5N2O3/c1-13-7-15(27)5-6-18(13)19-11-21(26)32-12-20(19)33(4)22(34)25(2,3)14-8-16(35-23(28)29)10-17(9-14)36-24(30)31/h5-12,23-24H,1-4H3
InChIKeyNEPOQMZYCDTPFC-UHFFFAOYSA-N
XLogP6.99
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 87305064) is 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(Cl)ncc1N(C)C(=O)C(C)(C)c1cc(OC(F)F)cc(OC(F)F)c1.
What is the InChIKey of 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is NEPOQMZYCDTPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF5N2O3/c1-13-7-15(27)5-6-18(13)19-11-21(26)32-12-20(19)33(4)22(34)25(2,3)14-8-16(35-23(28)29)10-17(9-14)36-24(30)31/h5-12,23-24H,1-4H3.
What are the key properties of 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 528.91 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethoxy)phenyl]-N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87305064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).