N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H25F3N4O3 — CID 164735156

IUPACN-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCCO)c(N2CCOCC2)c1
InChIInChI=1S/C27H25F3N4O3/c1-18-5-6-21(33-26(36)19-7-8-31-25(15-19)27(28,29)30)16-22(18)20-14-24(34-9-12-37-13-10-34)23(32-17-20)4-2-3-11-35/h5-8,14-17,35H,3,9-13H2,1H3,(H,33,36)
InChIKeyOYYOSJHQKGANED-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.29
Rot. Bonds5

About N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 164735156) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID164735156
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCCO)c(N2CCOCC2)c1
InChIInChI=1S/C27H25F3N4O3/c1-18-5-6-21(33-26(36)19-7-8-31-25(15-19)27(28,29)30)16-22(18)20-14-24(34-9-12-37-13-10-34)23(32-17-20)4-2-3-11-35/h5-8,14-17,35H,3,9-13H2,1H3,(H,33,36)
InChIKeyOYYOSJHQKGANED-UHFFFAOYSA-N
XLogP4.29
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 164735156) is N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCCO)c(N2CCOCC2)c1.
What is the InChIKey of N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is OYYOSJHQKGANED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-18-5-6-21(33-26(36)19-7-8-31-25(15-19)27(28,29)30)16-22(18)20-14-24(34-9-12-37-13-10-34)23(32-17-20)4-2-3-11-35/h5-8,14-17,35H,3,9-13H2,1H3,(H,33,36).
What are the key properties of N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 510.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-hydroxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 164735156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).