acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide

C28H35F4N5O — CID 145378452

IUPACacetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide
SMILESC#C.[H]/N=C(\N)N1CCC(N)C1CO/N=C(\C)c1ccc(CCc2ccc(C(C)(C)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H33F4N5O.C2H2/c1-16(34-36-15-23-22(31)12-13-35(23)24(32)33)19-9-8-18(21(14-19)26(28,29)30)7-4-17-5-10-20(11-6-17)25(2,3)27;1-2/h5-6,8-11,14,22-23H,4,7,12-13,15,31H2,1-3H3,(H3,32,33);1-2H/b34-16+;
InChIKeyDQDRQVBURVUQGW-JJYXUFTKSA-N
MW533.61 g/mol
LogP4.98
Rot. Bonds8

About acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide

acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide (PubChem CID 145378452) has the molecular formula C28H35F4N5O and a molecular weight of 533.61 g/mol. Its IUPAC name is acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Nameacetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide
PubChem CID145378452
Molecular FormulaC28H35F4N5O
Molecular Weight533.61 g/mol
Exact Mass533.28
IUPAC Nameacetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide
SMILESC#C.[H]/N=C(\N)N1CCC(N)C1CO/N=C(\C)c1ccc(CCc2ccc(C(C)(C)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H33F4N5O.C2H2/c1-16(34-36-15-23-22(31)12-13-35(23)24(32)33)19-9-8-18(21(14-19)26(28,29)30)7-4-17-5-10-20(11-6-17)25(2,3)27;1-2/h5-6,8-11,14,22-23H,4,7,12-13,15,31H2,1-3H3,(H3,32,33);1-2H/b34-16+;
InChIKeyDQDRQVBURVUQGW-JJYXUFTKSA-N
XLogP4.98
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide
CID 145378543
(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353170
2-[[(Z)-[[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353212
2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353282
3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide
CID 145378453

Frequently Asked Questions

What is the IUPAC name of acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide (CID 145378452) is acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide is C#C.[H]/N=C(\N)N1CCC(N)C1CO/N=C(\C)c1ccc(CCc2ccc(C(C)(C)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide?
The InChIKey is DQDRQVBURVUQGW-JJYXUFTKSA-N. The full InChI is InChI=1S/C26H33F4N5O.C2H2/c1-16(34-36-15-23-22(31)12-13-35(23)24(32)33)19-9-8-18(21(14-19)26(28,29)30)7-4-17-5-10-20(11-6-17)25(2,3)27;1-2/h5-6,8-11,14,22-23H,4,7,12-13,15,31H2,1-3H3,(H3,32,33);1-2H/b34-16+;.
What are the key properties of acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide?
acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide has a molecular weight of 533.61 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145378452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).