N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide

C27H34F3N7O9S — CID 140820574

IUPACN-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide
SMILESCCCCNC(=O)c1cn(C2C(O)[C@@H](CO)OC(S[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)C3O)[C@@H]2O)nn1
InChIInChI=1S/C27H34F3N7O9S/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16?,17-,19+,20?,21+,22?,23?,24-,26+,27?/m1/s1
InChIKeyHNPKVJDANWVCBP-SANJMGJPSA-N
MW689.67 g/mol
LogP-1.12
Rot. Bonds11

About N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide

N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide (PubChem CID 140820574) has the molecular formula C27H34F3N7O9S and a molecular weight of 689.67 g/mol. Its IUPAC name is N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide
PubChem CID140820574
Molecular FormulaC27H34F3N7O9S
Molecular Weight689.67 g/mol
Exact Mass689.21
IUPAC NameN-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide
SMILESCCCCNC(=O)c1cn(C2C(O)[C@@H](CO)OC(S[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)C3O)[C@@H]2O)nn1
InChIInChI=1S/C27H34F3N7O9S/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16?,17-,19+,20?,21+,22?,23?,24-,26+,27?/m1/s1
InChIKeyHNPKVJDANWVCBP-SANJMGJPSA-N
XLogP-1.12
TPSA230.36 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.67
LogP ≤ 5-1.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide?
The IUPAC name of N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide (CID 140820574) is N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide?
The canonical SMILES for N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide is CCCCNC(=O)c1cn(C2C(O)[C@@H](CO)OC(S[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)C3O)[C@@H]2O)nn1.
What is the InChIKey of N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide?
The InChIKey is HNPKVJDANWVCBP-SANJMGJPSA-N. The full InChI is InChI=1S/C27H34F3N7O9S/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16?,17-,19+,20?,21+,22?,23?,24-,26+,27?/m1/s1.
What are the key properties of N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide?
N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide has a molecular weight of 689.67 g/mol, XLogP of -1.12, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 140820574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).