(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C28H29BrClF3N4O6 — CID 156637403

IUPAC(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Br)c1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H29BrClF3N4O6/c1-42-26-24(36-11-19(34-35-36)13-6-17(31)23(33)18(32)7-13)25(40)22(12-38)43-27(26)28(41)37(20-4-2-3-5-21(20)39)16-9-14(29)8-15(30)10-16/h6-11,20-22,24-27,38-40H,2-5,12H2,1H3/t20-,21-,22+,24-,25-,26+,27+/m0/s1
InChIKeyDZRNWFZAPOUDRV-ZSACPDSWSA-N
MW689.91 g/mol
LogP3.79
Rot. Bonds7

About (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 156637403) has the molecular formula C28H29BrClF3N4O6 and a molecular weight of 689.91 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
PubChem CID156637403
Molecular FormulaC28H29BrClF3N4O6
Molecular Weight689.91 g/mol
Exact Mass688.09
IUPAC Name(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Br)c1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H29BrClF3N4O6/c1-42-26-24(36-11-19(34-35-36)13-6-17(31)23(33)18(32)7-13)25(40)22(12-38)43-27(26)28(41)37(20-4-2-3-5-21(20)39)16-9-14(29)8-15(30)10-16/h6-11,20-22,24-27,38-40H,2-5,12H2,1H3/t20-,21-,22+,24-,25-,26+,27+/m0/s1
InChIKeyDZRNWFZAPOUDRV-ZSACPDSWSA-N
XLogP3.79
TPSA130.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.91
LogP ≤ 53.79
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)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273858
(2R,3R,4S,5R,6R)-N-(3-chloro-5-methylphenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273829
N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382603
(2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 169005587
(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
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
N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169321992
N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382706
(2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 163296613
N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382657
N-(3-bromo-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 176752261
[(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 163273860

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 156637403) is (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Br)c1)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The InChIKey is DZRNWFZAPOUDRV-ZSACPDSWSA-N. The full InChI is InChI=1S/C28H29BrClF3N4O6/c1-42-26-24(36-11-19(34-35-36)13-6-17(31)23(33)18(32)7-13)25(40)22(12-38)43-27(26)28(41)37(20-4-2-3-5-21(20)39)16-9-14(29)8-15(30)10-16/h6-11,20-22,24-27,38-40H,2-5,12H2,1H3/t20-,21-,22+,24-,25-,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 689.91 g/mol, XLogP of 3.79, 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)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 156637403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).