N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C35H35ClF3N5O5 — CID 130178675

IUPACN-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(COc3cc(Cl)nc(N4CCOCC4)c3)c2C)nc(N2CCOCC2)c1
InChIInChI=1S/C35H35ClF3N5O5/c1-22-24(21-49-28-18-31(36)42-33(20-28)44-8-12-48-13-9-44)15-26(40-34(45)23-4-3-5-25(14-23)35(37,38)39)16-29(22)30-17-27(46-2)19-32(41-30)43-6-10-47-11-7-43/h3-5,14-20H,6-13,21H2,1-2H3,(H,40,45)
InChIKeyZQZBNJPNWNLRJX-UHFFFAOYSA-N
MW698.14 g/mol
LogP6.64
Rot. Bonds9

About N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 130178675) has the molecular formula C35H35ClF3N5O5 and a molecular weight of 698.14 g/mol. Its IUPAC name is N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID130178675
Molecular FormulaC35H35ClF3N5O5
Molecular Weight698.14 g/mol
Exact Mass697.23
IUPAC NameN-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(COc3cc(Cl)nc(N4CCOCC4)c3)c2C)nc(N2CCOCC2)c1
InChIInChI=1S/C35H35ClF3N5O5/c1-22-24(21-49-28-18-31(36)42-33(20-28)44-8-12-48-13-9-44)15-26(40-34(45)23-4-3-5-25(14-23)35(37,38)39)16-29(22)30-17-27(46-2)19-32(41-30)43-6-10-47-11-7-43/h3-5,14-20H,6-13,21H2,1-2H3,(H,40,45)
InChIKeyZQZBNJPNWNLRJX-UHFFFAOYSA-N
XLogP6.64
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.14
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456804
N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456043
ethane;N-[4-methyl-3-(4-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 144717584
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(trifluoromethyl)benzamide
CID 90491773
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;ethane
CID 163255645
N-[4-methyl-3-(5-methyl-2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296506
N-[4-methyl-3-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 118887175
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-(2,6-dimorpholin-4-yl-3-pyridinyl)-3-(trifluoromethyl)benzamide
CID 2741373
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857423
3-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]benzamide
CID 86297692

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 130178675) is N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is COc1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(COc3cc(Cl)nc(N4CCOCC4)c3)c2C)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZQZBNJPNWNLRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF3N5O5/c1-22-24(21-49-28-18-31(36)42-33(20-28)44-8-12-48-13-9-44)15-26(40-34(45)23-4-3-5-25(14-23)35(37,38)39)16-29(22)30-17-27(46-2)19-32(41-30)43-6-10-47-11-7-43/h3-5,14-20H,6-13,21H2,1-2H3,(H,40,45).
What are the key properties of N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 698.14 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 130178675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).