amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate

C20H27F4N5O4 — CID 171091769

IUPACamino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate
SMILESC/N=C(\ON)N1CC(CO)CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C20H27F4N5O4/c1-26-19(33-25)28-9-12(11-30)6-15(10-28)29(14-3-4-14)18(31)27-8-13-2-5-16(7-17(13)21)32-20(22,23)24/h2,5,7,12,14-15,30H,3-4,6,8-11,25H2,1H3,(H,27,31)/b26-19-
InChIKeyVUSFHRKUWKSGLT-XHPQRKPJSA-N
MW477.46 g/mol
LogP1.96
Rot. Bonds6

About amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate

amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate (PubChem CID 171091769) has the molecular formula C20H27F4N5O4 and a molecular weight of 477.46 g/mol. Its IUPAC name is amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate.

Molecular Properties

Compound Nameamino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate
PubChem CID171091769
Molecular FormulaC20H27F4N5O4
Molecular Weight477.46 g/mol
Exact Mass477.20
IUPAC Nameamino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate
SMILESC/N=C(\ON)N1CC(CO)CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C20H27F4N5O4/c1-26-19(33-25)28-9-12(11-30)6-15(10-28)29(14-3-4-14)18(31)27-8-13-2-5-16(7-17(13)21)32-20(22,23)24/h2,5,7,12,14-15,30H,3-4,6,8-11,25H2,1H3,(H,27,31)/b26-19-
InChIKeyVUSFHRKUWKSGLT-XHPQRKPJSA-N
XLogP1.96
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

ethane;methyl (1Z)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carbohydrazonate
CID 171091707
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
CID 171091974
(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091745
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
CID 171091453
1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea
CID 171091514
1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea
CID 171091439
(4R)-4-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-2-azabicyclo[4.1.0]heptane-2-carboxamide
CID 170731732
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
CID 171091878
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 171091996
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152

Frequently Asked Questions

What is the IUPAC name of amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate?
The IUPAC name of amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate (CID 171091769) is amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate.
What is the SMILES notation for amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate?
The canonical SMILES for amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate is C/N=C(\ON)N1CC(CO)CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1.
What is the InChIKey of amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate?
The InChIKey is VUSFHRKUWKSGLT-XHPQRKPJSA-N. The full InChI is InChI=1S/C20H27F4N5O4/c1-26-19(33-25)28-9-12(11-30)6-15(10-28)29(14-3-4-14)18(31)27-8-13-2-5-16(7-17(13)21)32-20(22,23)24/h2,5,7,12,14-15,30H,3-4,6,8-11,25H2,1H3,(H,27,31)/b26-19-.
What are the key properties of amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate?
amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate has a molecular weight of 477.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate is sourced from PubChem (CID 171091769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).