N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide

C60H61F6N7O12 — CID 91075257

IUPACN-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide
SMILESCOc1ccc(COCC2OCC(n3cnc4cc(C(F)(F)F)ccc43)[C@@H](O[C@@H]3OC(COCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)[C@@H](OCc4ccc(OC)cc4)C3Nc3ccc(C(F)(F)F)cc3NC=O)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C60H61F6N7O12/c1-75-42-15-5-36(6-16-42)27-79-32-51-53(71-72-67)55(50(31-81-51)73-34-68-48-26-41(60(64,65)66)14-24-49(48)73)85-58-54(70-46-23-13-40(59(61,62)63)25-47(46)69-35-74)57(83-30-39-11-21-45(78-4)22-12-39)56(82-29-38-9-19-44(77-3)20-10-38)52(84-58)33-80-28-37-7-17-43(76-2)18-8-37/h5-26,34-35,50-58,70H,27-33H2,1-4H3,(H,69,74)/t50?,51?,52?,53-,54?,55+,56-,57-,58-/m0/s1
InChIKeyNKHNIQJYRAPMPP-GIPJANPISA-N
MW1186.17 g/mol
LogP11.49
Rot. Bonds26

About N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide

N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide (PubChem CID 91075257) has the molecular formula C60H61F6N7O12 and a molecular weight of 1186.17 g/mol. Its IUPAC name is N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound NameN-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide
PubChem CID91075257
Molecular FormulaC60H61F6N7O12
Molecular Weight1186.17 g/mol
Exact Mass1185.43
IUPAC NameN-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide
SMILESCOc1ccc(COCC2OCC(n3cnc4cc(C(F)(F)F)ccc43)[C@@H](O[C@@H]3OC(COCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)[C@@H](OCc4ccc(OC)cc4)C3Nc3ccc(C(F)(F)F)cc3NC=O)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C60H61F6N7O12/c1-75-42-15-5-36(6-16-42)27-79-32-51-53(71-72-67)55(50(31-81-51)73-34-68-48-26-41(60(64,65)66)14-24-49(48)73)85-58-54(70-46-23-13-40(59(61,62)63)25-47(46)69-35-74)57(83-30-39-11-21-45(78-4)22-12-39)56(82-29-38-9-19-44(77-3)20-10-38)52(84-58)33-80-28-37-7-17-43(76-2)18-8-37/h5-26,34-35,50-58,70H,27-33H2,1-4H3,(H,69,74)/t50?,51?,52?,53-,54?,55+,56-,57-,58-/m0/s1
InChIKeyNKHNIQJYRAPMPP-GIPJANPISA-N
XLogP11.49
TPSA209.24 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.17
LogP ≤ 511.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide?
The IUPAC name of N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide (CID 91075257) is N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide is COc1ccc(COCC2OCC(n3cnc4cc(C(F)(F)F)ccc43)[C@@H](O[C@@H]3OC(COCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)[C@@H](OCc4ccc(OC)cc4)C3Nc3ccc(C(F)(F)F)cc3NC=O)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide?
The InChIKey is NKHNIQJYRAPMPP-GIPJANPISA-N. The full InChI is InChI=1S/C60H61F6N7O12/c1-75-42-15-5-36(6-16-42)27-79-32-51-53(71-72-67)55(50(31-81-51)73-34-68-48-26-41(60(64,65)66)14-24-49(48)73)85-58-54(70-46-23-13-40(59(61,62)63)25-47(46)69-35-74)57(83-30-39-11-21-45(78-4)22-12-39)56(82-29-38-9-19-44(77-3)20-10-38)52(84-58)33-80-28-37-7-17-43(76-2)18-8-37/h5-26,34-35,50-58,70H,27-33H2,1-4H3,(H,69,74)/t50?,51?,52?,53-,54?,55+,56-,57-,58-/m0/s1.
What are the key properties of N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide?
N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide has a molecular weight of 1186.17 g/mol, XLogP of 11.49, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 91075257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).