N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H28F3N5O3 — CID 86297088

IUPACN-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H28F3N5O3/c1-18-23(16-22(17-31-18)32-26(36)19-3-2-4-21(13-19)27(28,29)30)20-14-24(34-5-9-37-10-6-34)33-25(15-20)35-7-11-38-12-8-35/h2-4,13-17H,5-12H2,1H3,(H,32,36)
InChIKeyAQZNVPIHZFYWPU-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.40
Rot. Bonds5

About N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 86297088) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID86297088
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC NameN-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H28F3N5O3/c1-18-23(16-22(17-31-18)32-26(36)19-3-2-4-21(13-19)27(28,29)30)20-14-24(34-5-9-37-10-6-34)33-25(15-20)35-7-11-38-12-8-35/h2-4,13-17H,5-12H2,1H3,(H,32,36)
InChIKeyAQZNVPIHZFYWPU-UHFFFAOYSA-N
XLogP4.40
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 86297088) is N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AQZNVPIHZFYWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-18-23(16-22(17-31-18)32-26(36)19-3-2-4-21(13-19)27(28,29)30)20-14-24(34-5-9-37-10-6-34)33-25(15-20)35-7-11-38-12-8-35/h2-4,13-17H,5-12H2,1H3,(H,32,36).
What are the key properties of N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 527.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86297088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).