2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine

C41H56F6N8O9 — CID 10463509

IUPAC2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCCCCCCCCNC1C(=O)C(=O)C1N[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2/N=C(\N)Nc2cccc(C(F)(F)F)c2)[C@@H](/N=C(\N)Nc2cccc(C(F)(F)F)c2)CO[C@@H]1CO
InChIInChI=1S/C41H56F6N8O9/c1-2-3-4-5-6-7-8-15-50-29-30(34(60)33(29)59)54-28-26(18-56)62-20-25(53-38(48)51-23-13-9-11-21(16-23)40(42,43)44)36(28)64-37-31(35(61)32(58)27(19-57)63-37)55-39(49)52-24-14-10-12-22(17-24)41(45,46)47/h9-14,16-17,25-32,35-37,50,54,56-58,61H,2-8,15,18-20H2,1H3,(H3,48,51,53)(H3,49,52,55)/t25-,26+,27+,28-,29?,30?,31+,32+,35+,36+,37-/m0/s1
InChIKeyUQNRMIJOAIHMHK-IWVMFMSTSA-N
MW918.93 g/mol
LogP2.02
Rot. Bonds19

About 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine

2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 10463509) has the molecular formula C41H56F6N8O9 and a molecular weight of 918.93 g/mol. Its IUPAC name is 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID10463509
Molecular FormulaC41H56F6N8O9
Molecular Weight918.93 g/mol
Exact Mass918.41
IUPAC Name2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCCCCCCCCNC1C(=O)C(=O)C1N[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2/N=C(\N)Nc2cccc(C(F)(F)F)c2)[C@@H](/N=C(\N)Nc2cccc(C(F)(F)F)c2)CO[C@@H]1CO
InChIInChI=1S/C41H56F6N8O9/c1-2-3-4-5-6-7-8-15-50-29-30(34(60)33(29)59)54-28-26(18-56)62-20-25(53-38(48)51-23-13-9-11-21(16-23)40(42,43)44)36(28)64-37-31(35(61)32(58)27(19-57)63-37)55-39(49)52-24-14-10-12-22(17-24)41(45,46)47/h9-14,16-17,25-32,35-37,50,54,56-58,61H,2-8,15,18-20H2,1H3,(H3,48,51,53)(H3,49,52,55)/t25-,26+,27+,28-,29?,30?,31+,32+,35+,36+,37-/m0/s1
InChIKeyUQNRMIJOAIHMHK-IWVMFMSTSA-N
XLogP2.02
TPSA267.63 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.93
LogP ≤ 52.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine with MolForge

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Related Compounds

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N-heptyl-3-(trifluoromethyl)aniline
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N-[(3R)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-4-[(1R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-[(3S)-1,3,4-trihydroxypentan-2-yl]oxyethoxy]oxan-3-yl]tridecanamide
CID 88909811
N-[(3S,4R)-4-[[(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]undecanamide
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CID 4609508
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
2-tert-butyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 62378697
(2R,3R,4S,5S,6E)-6-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4-tetrol
CID 10625193
ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine (CID 10463509) is 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine is CCCCCCCCCNC1C(=O)C(=O)C1N[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2/N=C(\N)Nc2cccc(C(F)(F)F)c2)[C@@H](/N=C(\N)Nc2cccc(C(F)(F)F)c2)CO[C@@H]1CO.
What is the InChIKey of 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is UQNRMIJOAIHMHK-IWVMFMSTSA-N. The full InChI is InChI=1S/C41H56F6N8O9/c1-2-3-4-5-6-7-8-15-50-29-30(34(60)33(29)59)54-28-26(18-56)62-20-25(53-38(48)51-23-13-9-11-21(16-23)40(42,43)44)36(28)64-37-31(35(61)32(58)27(19-57)63-37)55-39(49)52-24-14-10-12-22(17-24)41(45,46)47/h9-14,16-17,25-32,35-37,50,54,56-58,61H,2-8,15,18-20H2,1H3,(H3,48,51,53)(H3,49,52,55)/t25-,26+,27+,28-,29?,30?,31+,32+,35+,36+,37-/m0/s1.
What are the key properties of 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 918.93 g/mol, XLogP of 2.02, 19 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5R,6S)-4-[(2R,3R,4R,5S,6R)-3-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[[2-(nonylamino)-3,4-dioxocyclobutyl]amino]oxan-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 10463509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).