N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C30H32F3N5O4 — CID 118887128

IUPACN-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CC1
InChIInChI=1S/C30H32F3N5O4/c1-19-26(16-24(18-34-19)36-28(40)21-4-3-5-23(14-21)30(31,32)33)22-15-27(38-10-12-41-13-11-38)29(35-17-22)42-25-6-8-37(9-7-25)20(2)39/h3-5,14-18,25H,6-13H2,1-2H3,(H,36,40)
InChIKeyVMWHZQINUHVHOT-UHFFFAOYSA-N
MW583.61 g/mol
LogP4.95
Rot. Bonds6

About N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 118887128) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID118887128
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC NameN-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CC1
InChIInChI=1S/C30H32F3N5O4/c1-19-26(16-24(18-34-19)36-28(40)21-4-3-5-23(14-21)30(31,32)33)22-15-27(38-10-12-41-13-11-38)29(35-17-22)42-25-6-8-37(9-7-25)20(2)39/h3-5,14-18,25H,6-13H2,1-2H3,(H,36,40)
InChIKeyVMWHZQINUHVHOT-UHFFFAOYSA-N
XLogP4.95
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 118887128) is N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CC(=O)N1CCC(Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CC1.
What is the InChIKey of N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VMWHZQINUHVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-19-26(16-24(18-34-19)36-28(40)21-4-3-5-23(14-21)30(31,32)33)22-15-27(38-10-12-41-13-11-38)29(35-17-22)42-25-6-8-37(9-7-25)20(2)39/h3-5,14-18,25H,6-13H2,1-2H3,(H,36,40).
What are the key properties of N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 583.61 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(1-acetylpiperidin-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118887128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).