N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide

C25H23F8N3O4 — CID 139313561

IUPACN-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCC1=C(c2ccc(C(F)F)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C25H23F8N3O4/c26-21(27)14-2-7-19(34-11-14)17-10-23(25(31,32)33,36-22(39)18(17)12-35-20(38)13-37)15-3-5-16(6-4-15)40-9-1-8-24(28,29)30/h2-7,11,21,37H,1,8-10,12-13H2,(H,35,38)(H,36,39)/t23-/m0/s1
InChIKeyXHLFKRWLWLCITR-QHCPKHFHSA-N
MW581.46 g/mol
LogP4.58
Rot. Bonds10

About N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide

N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide (PubChem CID 139313561) has the molecular formula C25H23F8N3O4 and a molecular weight of 581.46 g/mol. Its IUPAC name is N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide
PubChem CID139313561
Molecular FormulaC25H23F8N3O4
Molecular Weight581.46 g/mol
Exact Mass581.16
IUPAC NameN-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCC1=C(c2ccc(C(F)F)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C25H23F8N3O4/c26-21(27)14-2-7-19(34-11-14)17-10-23(25(31,32)33,36-22(39)18(17)12-35-20(38)13-37)15-3-5-16(6-4-15)40-9-1-8-24(28,29)30/h2-7,11,21,37H,1,8-10,12-13H2,(H,35,38)(H,36,39)/t23-/m0/s1
InChIKeyXHLFKRWLWLCITR-QHCPKHFHSA-N
XLogP4.58
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.46
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide?
The IUPAC name of N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide (CID 139313561) is N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide is O=C(CO)NCC1=C(c2ccc(C(F)F)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide?
The InChIKey is XHLFKRWLWLCITR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F8N3O4/c26-21(27)14-2-7-19(34-11-14)17-10-23(25(31,32)33,36-22(39)18(17)12-35-20(38)13-37)15-3-5-16(6-4-15)40-9-1-8-24(28,29)30/h2-7,11,21,37H,1,8-10,12-13H2,(H,35,38)(H,36,39)/t23-/m0/s1.
What are the key properties of N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide?
N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide has a molecular weight of 581.46 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[5-(difluoromethyl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 139313561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).