acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane

C33H46F2N4O5 — CID 143497750

IUPACacetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane
SMILESC#C.CC1CCCO1.CCO/N=C(\C)c1cc(NC(=O)c2cc(N3CCOCC3)cc(C(C)(F)F)c2)ccc1C.CNC=O
InChIInChI=1S/C24H29F2N3O3.C5H10O.C2H5NO.C2H2/c1-5-32-28-17(3)22-15-20(7-6-16(22)2)27-23(30)18-12-19(24(4,25)26)14-21(13-18)29-8-10-31-11-9-29;1-5-3-2-4-6-5;1-3-2-4;1-2/h6-7,12-15H,5,8-11H2,1-4H3,(H,27,30);5H,2-4H2,1H3;2H,1H3,(H,3,4);1-2H/b28-17+;;;
InChIKeyKRXYHQTVNIRPKP-JXMDZZNUSA-N
MW616.75 g/mol
LogP5.75
Rot. Bonds8

About acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane

acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane (PubChem CID 143497750) has the molecular formula C33H46F2N4O5 and a molecular weight of 616.75 g/mol. Its IUPAC name is acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane.

Molecular Properties

Compound Nameacetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane
PubChem CID143497750
Molecular FormulaC33H46F2N4O5
Molecular Weight616.75 g/mol
Exact Mass616.34
IUPAC Nameacetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane
SMILESC#C.CC1CCCO1.CCO/N=C(\C)c1cc(NC(=O)c2cc(N3CCOCC3)cc(C(C)(F)F)c2)ccc1C.CNC=O
InChIInChI=1S/C24H29F2N3O3.C5H10O.C2H5NO.C2H2/c1-5-32-28-17(3)22-15-20(7-6-16(22)2)27-23(30)18-12-19(24(4,25)26)14-21(13-18)29-8-10-31-11-9-29;1-5-3-2-4-6-5;1-3-2-4;1-2/h6-7,12-15H,5,8-11H2,1-4H3,(H,27,30);5H,2-4H2,1H3;2H,1H3,(H,3,4);1-2H/b28-17+;;;
InChIKeyKRXYHQTVNIRPKP-JXMDZZNUSA-N
XLogP5.75
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[4-methyl-3-(oxolan-2-ylmethyl)phenyl]-5-morpholin-4-ylbenzamide
CID 91479903
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 148970635
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
N-[4-methyl-3-[(3-piperidin-4-ylbenzoyl)amino]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 174382009
ethyl 5-[(3,4-dimethylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4903199
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 44583657
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
3-fluoro-N-[4-methyl-3-[(2Z)-4-(2,2,3,3,3-pentafluoropropylamino)-3-phosphanylpenta-2,4-dienimidoyl]phenyl]-5-morpholin-4-ylbenzamide
CID 89347225
N-(3,4-dimethylphenyl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228634
methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
CID 167841855
ethyl 5-[(4-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328776

Frequently Asked Questions

What is the IUPAC name of acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane?
The IUPAC name of acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane (CID 143497750) is acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane.
What is the SMILES notation for acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane?
The canonical SMILES for acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane is C#C.CC1CCCO1.CCO/N=C(\C)c1cc(NC(=O)c2cc(N3CCOCC3)cc(C(C)(F)F)c2)ccc1C.CNC=O.
What is the InChIKey of acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane?
The InChIKey is KRXYHQTVNIRPKP-JXMDZZNUSA-N. The full InChI is InChI=1S/C24H29F2N3O3.C5H10O.C2H5NO.C2H2/c1-5-32-28-17(3)22-15-20(7-6-16(22)2)27-23(30)18-12-19(24(4,25)26)14-21(13-18)29-8-10-31-11-9-29;1-5-3-2-4-6-5;1-3-2-4;1-2/h6-7,12-15H,5,8-11H2,1-4H3,(H,27,30);5H,2-4H2,1H3;2H,1H3,(H,3,4);1-2H/b28-17+;;;.
What are the key properties of acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane?
acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane has a molecular weight of 616.75 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-(1,1-difluoroethyl)-N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-methylphenyl]-5-morpholin-4-ylbenzamide;N-methylformamide;2-methyloxolane is sourced from PubChem (CID 143497750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).