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

C28H28F4N4O4 — CID 90464871

IUPACN-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILES[2H]C1(Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CCOCC1F
InChIInChI=1S/C28H28F4N4O4/c1-17-22(13-21(15-33-17)35-26(37)18-3-2-4-20(11-18)28(30,31)32)19-12-24(36-6-9-38-10-7-36)27(34-14-19)40-25-5-8-39-16-23(25)29/h2-4,11-15,23,25H,5-10,16H2,1H3,(H,35,37)/i25D
InChIKeyHVTUZZBOLLPTQC-ZPJDWWTCSA-N
MW561.55 g/mol
LogP5.07
Rot. Bonds6

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

N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90464871) has the molecular formula C28H28F4N4O4 and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90464871
Molecular FormulaC28H28F4N4O4
Molecular Weight561.55 g/mol
Exact Mass561.21
IUPAC NameN-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILES[2H]C1(Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CCOCC1F
InChIInChI=1S/C28H28F4N4O4/c1-17-22(13-21(15-33-17)35-26(37)18-3-2-4-20(11-18)28(30,31)32)19-12-24(36-6-9-38-10-7-36)27(34-14-19)40-25-5-8-39-16-23(25)29/h2-4,11-15,23,25H,5-10,16H2,1H3,(H,35,37)/i25D
InChIKeyHVTUZZBOLLPTQC-ZPJDWWTCSA-N
XLogP5.07
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[6-(1,1-dihydroxythian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 118870900
N-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390019
N-[6-methyl-5-[6-[methyl-[[4-[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]morpholin-2-yl]methyl]amino]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 130425556
N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390039
N-[5-[6-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 146502149
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271912
N-[5-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684361
N-[5-(9-ethyl-8-oxo-14-oxa-1,6,9-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272369
N-[5-[(5aS,7R)-7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271973
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 138678312
N-[5-[6-[[4-[2-[1-[4-[2-(2-cyanopropan-2-yl)-5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-pyridinyl]morpholin-2-yl]azetidin-3-yl]oxy-5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-pyridinyl]morpholin-2-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130425796

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90464871) is N-[5-[6-(4-deuterio-3-fluorooxan-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-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is [2H]C1(Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CCOCC1F.
What is the InChIKey of N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HVTUZZBOLLPTQC-ZPJDWWTCSA-N. The full InChI is InChI=1S/C28H28F4N4O4/c1-17-22(13-21(15-33-17)35-26(37)18-3-2-4-20(11-18)28(30,31)32)19-12-24(36-6-9-38-10-7-36)27(34-14-19)40-25-5-8-39-16-23(25)29/h2-4,11-15,23,25H,5-10,16H2,1H3,(H,35,37)/i25D.
What are the key properties of N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 561.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90464871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).