4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C29H23F8N3O4 — CID 122362883

IUPAC4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESO=C(Nc1cccnc1)C1=C(c2ccc(OC(F)F)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C29H23F8N3O4/c30-26(31)44-21-8-4-17(5-9-21)22-15-27(29(35,36)37,18-6-10-20(11-7-18)43-14-2-12-28(32,33)34)40-25(42)23(22)24(41)39-19-3-1-13-38-16-19/h1,3-11,13,16,26H,2,12,14-15H2,(H,39,41)(H,40,42)
InChIKeyYDKLAEXSRMUBOK-UHFFFAOYSA-N
MW629.50 g/mol
LogP6.77
Rot. Bonds10

About 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122362883) has the molecular formula C29H23F8N3O4 and a molecular weight of 629.50 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122362883
Molecular FormulaC29H23F8N3O4
Molecular Weight629.50 g/mol
Exact Mass629.16
IUPAC Name4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESO=C(Nc1cccnc1)C1=C(c2ccc(OC(F)F)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C29H23F8N3O4/c30-26(31)44-21-8-4-17(5-9-21)22-15-27(29(35,36)37,18-6-10-20(11-7-18)43-14-2-12-28(32,33)34)40-25(42)23(22)24(41)39-19-3-1-13-38-16-19/h1,3-11,13,16,26H,2,12,14-15H2,(H,39,41)(H,40,42)
InChIKeyYDKLAEXSRMUBOK-UHFFFAOYSA-N
XLogP6.77
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.50
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122362883) is 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is O=C(Nc1cccnc1)C1=C(c2ccc(OC(F)F)cc2)CC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is YDKLAEXSRMUBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F8N3O4/c30-26(31)44-21-8-4-17(5-9-21)22-15-27(29(35,36)37,18-6-10-20(11-7-18)43-14-2-12-28(32,33)34)40-25(42)23(22)24(41)39-19-3-1-13-38-16-19/h1,3-11,13,16,26H,2,12,14-15H2,(H,39,41)(H,40,42).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 629.50 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-6-oxo-N-pyridin-3-yl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122362883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).