(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

C28H29BrCl2F2N4O6 — CID 156637344

IUPAC(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H29BrCl2F2N4O6/c1-42-26-24(36-11-18(34-35-36)16-6-7-17(29)23(33)22(16)32)25(40)21(12-38)43-27(26)28(41)37(19-4-2-3-5-20(19)39)15-9-13(30)8-14(31)10-15/h6-11,19-21,24-27,38-40H,2-5,12H2,1H3/t19-,20-,21+,24-,25-,26+,27+/m0/s1
InChIKeyAPTMHDWIQCLBAD-UTULUGIISA-N
MW706.37 g/mol
LogP4.31
Rot. Bonds7

About (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (PubChem CID 156637344) has the molecular formula C28H29BrCl2F2N4O6 and a molecular weight of 706.37 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
PubChem CID156637344
Molecular FormulaC28H29BrCl2F2N4O6
Molecular Weight706.37 g/mol
Exact Mass704.06
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H29BrCl2F2N4O6/c1-42-26-24(36-11-18(34-35-36)16-6-7-17(29)23(33)22(16)32)25(40)21(12-38)43-27(26)28(41)37(19-4-2-3-5-20(19)39)15-9-13(30)8-14(31)10-15/h6-11,19-21,24-27,38-40H,2-5,12H2,1H3/t19-,20-,21+,24-,25-,26+,27+/m0/s1
InChIKeyAPTMHDWIQCLBAD-UTULUGIISA-N
XLogP4.31
TPSA130.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.37
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-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 (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (CID 156637344) is (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The InChIKey is APTMHDWIQCLBAD-UTULUGIISA-N. The full InChI is InChI=1S/C28H29BrCl2F2N4O6/c1-42-26-24(36-11-18(34-35-36)16-6-7-17(29)23(33)22(16)32)25(40)21(12-38)43-27(26)28(41)37(19-4-2-3-5-20(19)39)15-9-13(30)8-14(31)10-15/h6-11,19-21,24-27,38-40H,2-5,12H2,1H3/t19-,20-,21+,24-,25-,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide has a molecular weight of 706.37 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 156637344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).