(2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride

C36H36Cl2F8N4O5 — CID 157228803

IUPAC(2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride
SMILESCl.Cl.NCc1cc(C2CC2)ncc1F.O=C(NCc1cc(C2CC2)ncc1F)C(O)(c1ccccc1)C(F)(F)F.O=C(O)C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F4N2O2.C9H7F3O3.C9H11FN2.2ClH/c19-14-10-23-15(11-6-7-11)8-12(14)9-24-16(25)17(26,18(20,21)22)13-4-2-1-3-5-13;10-9(11,12)8(15,7(13)14)6-4-2-1-3-5-6;10-8-5-12-9(6-1-2-6)3-7(8)4-11;;/h1-5,8,10-11,26H,6-7,9H2,(H,24,25);1-5,15H,(H,13,14);3,5-6H,1-2,4,11H2;2*1H
InChIKeyXCQYFBPQTFUPJM-UHFFFAOYSA-N
MW827.60 g/mol
LogP7.09
Rot. Bonds9

About (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride

(2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride (PubChem CID 157228803) has the molecular formula C36H36Cl2F8N4O5 and a molecular weight of 827.60 g/mol. Its IUPAC name is (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride
PubChem CID157228803
Molecular FormulaC36H36Cl2F8N4O5
Molecular Weight827.60 g/mol
Exact Mass826.19
IUPAC Name(2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride
SMILESCl.Cl.NCc1cc(C2CC2)ncc1F.O=C(NCc1cc(C2CC2)ncc1F)C(O)(c1ccccc1)C(F)(F)F.O=C(O)C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F4N2O2.C9H7F3O3.C9H11FN2.2ClH/c19-14-10-23-15(11-6-7-11)8-12(14)9-24-16(25)17(26,18(20,21)22)13-4-2-1-3-5-13;10-9(11,12)8(15,7(13)14)6-4-2-1-3-5-6;10-8-5-12-9(6-1-2-6)3-7(8)4-11;;/h1-5,8,10-11,26H,6-7,9H2,(H,24,25);1-5,15H,(H,13,14);3,5-6H,1-2,4,11H2;2*1H
InChIKeyXCQYFBPQTFUPJM-UHFFFAOYSA-N
XLogP7.09
TPSA158.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.60
LogP ≤ 57.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride?
The IUPAC name of (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride (CID 157228803) is (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride.
What is the SMILES notation for (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride?
The canonical SMILES for (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride is Cl.Cl.NCc1cc(C2CC2)ncc1F.O=C(NCc1cc(C2CC2)ncc1F)C(O)(c1ccccc1)C(F)(F)F.O=C(O)C(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride?
The InChIKey is XCQYFBPQTFUPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O2.C9H7F3O3.C9H11FN2.2ClH/c19-14-10-23-15(11-6-7-11)8-12(14)9-24-16(25)17(26,18(20,21)22)13-4-2-1-3-5-13;10-9(11,12)8(15,7(13)14)6-4-2-1-3-5-6;10-8-5-12-9(6-1-2-6)3-7(8)4-11;;/h1-5,8,10-11,26H,6-7,9H2,(H,24,25);1-5,15H,(H,13,14);3,5-6H,1-2,4,11H2;2*1H.
What are the key properties of (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride?
(2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride has a molecular weight of 827.60 g/mol, XLogP of 7.09, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-5-fluoro-4-pyridinyl)methanamine;N-[(2-cyclopropyl-5-fluoro-4-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;dihydrochloride is sourced from PubChem (CID 157228803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).