N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C28H28Br2F3N5O7 — CID 176752275

IUPACN-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCOC1C(C(=O)N(c2cc(Br)cc(Br)c2)[C@@H]2CN(C(C)=O)C[C@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C28H28Br2F3N5O7/c1-12(40)36-9-20(21(41)10-36)38(16-6-14(29)5-15(30)7-16)28(43)27-26(44-2)24(25(42)22(11-39)45-27)37-8-19(34-35-37)13-3-17(31)23(33)18(32)4-13/h3-8,20-22,24-27,39,41-42H,9-11H2,1-2H3/t20-,21-,22?,24?,25?,26?,27?/m1/s1
InChIKeyBTCIKCRKSOXTRU-ZUMWXPCJSA-N
MW763.36 g/mol
LogP2.19
Rot. Bonds7

About N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 176752275) has the molecular formula C28H28Br2F3N5O7 and a molecular weight of 763.36 g/mol. Its IUPAC name is N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
PubChem CID176752275
Molecular FormulaC28H28Br2F3N5O7
Molecular Weight763.36 g/mol
Exact Mass761.03
IUPAC NameN-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCOC1C(C(=O)N(c2cc(Br)cc(Br)c2)[C@@H]2CN(C(C)=O)C[C@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C28H28Br2F3N5O7/c1-12(40)36-9-20(21(41)10-36)38(16-6-14(29)5-15(30)7-16)28(43)27-26(44-2)24(25(42)22(11-39)45-27)37-8-19(34-35-37)13-3-17(31)23(33)18(32)4-13/h3-8,20-22,24-27,39,41-42H,9-11H2,1-2H3/t20-,21-,22?,24?,25?,26?,27?/m1/s1
InChIKeyBTCIKCRKSOXTRU-ZUMWXPCJSA-N
XLogP2.19
TPSA150.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The IUPAC name of N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 176752275) is N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is COC1C(C(=O)N(c2cc(Br)cc(Br)c2)[C@@H]2CN(C(C)=O)C[C@H]2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The InChIKey is BTCIKCRKSOXTRU-ZUMWXPCJSA-N. The full InChI is InChI=1S/C28H28Br2F3N5O7/c1-12(40)36-9-20(21(41)10-36)38(16-6-14(29)5-15(30)7-16)28(43)27-26(44-2)24(25(42)22(11-39)45-27)37-8-19(34-35-37)13-3-17(31)23(33)18(32)4-13/h3-8,20-22,24-27,39,41-42H,9-11H2,1-2H3/t20-,21-,22?,24?,25?,26?,27?/m1/s1.
What are the key properties of N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 763.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-acetyl-4-hydroxypyrrolidin-3-yl]-N-(3,5-dibromophenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 176752275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).