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

C25H23F8N3O4 — CID 139313572

IUPACN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=C(c2ccc(OC(F)F)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C25H23F8N3O4/c1-14(37)34-13-19-18(20-8-7-17(12-35-20)40-22(26)27)11-23(25(31,32)33,36-21(19)38)15-3-5-16(6-4-15)39-10-2-9-24(28,29)30/h3-8,12,22H,2,9-11,13H2,1H3,(H,34,37)(H,36,38)/t23-/m0/s1
InChIKeyNGVBCBXLISOABC-QHCPKHFHSA-N
MW581.46 g/mol
LogP5.27
Rot. Bonds10

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

N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (PubChem CID 139313572) has the molecular formula C25H23F8N3O4 and a molecular weight of 581.46 g/mol. Its IUPAC name is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
PubChem CID139313572
Molecular FormulaC25H23F8N3O4
Molecular Weight581.46 g/mol
Exact Mass581.16
IUPAC NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=C(c2ccc(OC(F)F)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C25H23F8N3O4/c1-14(37)34-13-19-18(20-8-7-17(12-35-20)40-22(26)27)11-23(25(31,32)33,36-21(19)38)15-3-5-16(6-4-15)39-10-2-9-24(28,29)30/h3-8,12,22H,2,9-11,13H2,1H3,(H,34,37)(H,36,38)/t23-/m0/s1
InChIKeyNGVBCBXLISOABC-QHCPKHFHSA-N
XLogP5.27
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.46
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (CID 139313572) is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is CC(=O)NCC1=C(c2ccc(OC(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-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The InChIKey is NGVBCBXLISOABC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F8N3O4/c1-14(37)34-13-19-18(20-8-7-17(12-35-20)40-22(26)27)11-23(25(31,32)33,36-21(19)38)15-3-5-16(6-4-15)39-10-2-9-24(28,29)30/h3-8,12,22H,2,9-11,13H2,1H3,(H,34,37)(H,36,38)/t23-/m0/s1.
What are the key properties of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide has a molecular weight of 581.46 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 139313572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).