N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C26H27F3N4O4 — CID 118887136

IUPACN-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OC[C@H](C)O)nc(N2CCOCC2)c1
InChIInChI=1S/C26H27F3N4O4/c1-16-3-4-20(31-25(35)18-5-6-30-22(11-18)26(27,28)29)14-21(16)19-12-23(33-7-9-36-10-8-33)32-24(13-19)37-15-17(2)34/h3-6,11-14,17,34H,7-10,15H2,1-2H3,(H,31,35)/t17-/m0/s1
InChIKeyLVWYQJSLZSIEKN-KRWDZBQOSA-N
MW516.52 g/mol
LogP4.32
Rot. Bonds7

About N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118887136) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID118887136
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OC[C@H](C)O)nc(N2CCOCC2)c1
InChIInChI=1S/C26H27F3N4O4/c1-16-3-4-20(31-25(35)18-5-6-30-22(11-18)26(27,28)29)14-21(16)19-12-23(33-7-9-36-10-8-33)32-24(13-19)37-15-17(2)34/h3-6,11-14,17,34H,7-10,15H2,1-2H3,(H,31,35)/t17-/m0/s1
InChIKeyLVWYQJSLZSIEKN-KRWDZBQOSA-N
XLogP4.32
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118887136) is N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OC[C@H](C)O)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LVWYQJSLZSIEKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-16-3-4-20(31-25(35)18-5-6-30-22(11-18)26(27,28)29)14-21(16)19-12-23(33-7-9-36-10-8-33)32-24(13-19)37-15-17(2)34/h3-6,11-14,17,34H,7-10,15H2,1-2H3,(H,31,35)/t17-/m0/s1.
What are the key properties of N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118887136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).