N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C28H29F3N4O5 — CID 90456490

IUPACN-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCC2COCCO2)c(N2CCOCC2)c1
InChIInChI=1S/C28H29F3N4O5/c1-18-24(13-22(15-32-18)34-26(36)19-3-2-4-21(11-19)28(29,30)31)20-12-25(35-5-7-37-8-6-35)27(33-14-20)40-17-23-16-38-9-10-39-23/h2-4,11-15,23H,5-10,16-17H2,1H3,(H,34,36)
InChIKeyHZEMIVICCSKEOU-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.35
Rot. Bonds7

About N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456490) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456490
Molecular FormulaC28H29F3N4O5
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC NameN-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCC2COCCO2)c(N2CCOCC2)c1
InChIInChI=1S/C28H29F3N4O5/c1-18-24(13-22(15-32-18)34-26(36)19-3-2-4-21(11-19)28(29,30)31)20-12-25(35-5-7-37-8-6-35)27(33-14-20)40-17-23-16-38-9-10-39-23/h2-4,11-15,23H,5-10,16-17H2,1H3,(H,34,36)
InChIKeyHZEMIVICCSKEOU-UHFFFAOYSA-N
XLogP4.35
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456490) is N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCC2COCCO2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HZEMIVICCSKEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-18-24(13-22(15-32-18)34-26(36)19-3-2-4-21(11-19)28(29,30)31)20-12-25(35-5-7-37-8-6-35)27(33-14-20)40-17-23-16-38-9-10-39-23/h2-4,11-15,23H,5-10,16-17H2,1H3,(H,34,36).
What are the key properties of N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 558.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(1,4-dioxan-2-ylmethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).