(2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C28H28F3N5O7 — CID 164873581

IUPAC(2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-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(C)cc(C#N)c1)[C@H]1COC[C@@H]1O
InChIInChI=1S/C28H28F3N5O7/c1-13-3-14(8-32)5-16(4-13)36(20-11-42-12-21(20)38)28(40)27-26(41-2)24(25(39)22(10-37)43-27)35-9-19(33-34-35)15-6-17(29)23(31)18(30)7-15/h3-7,9,20-22,24-27,37-39H,10-12H2,1-2H3/t20-,21-,22+,24-,25-,26+,27+/m0/s1
InChIKeyPNUAKARNWWYXGC-ZSACPDSWSA-N
MW603.55 g/mol
LogP1.01
Rot. Bonds7

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

(2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 164873581) has the molecular formula C28H28F3N5O7 and a molecular weight of 603.55 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-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-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
PubChem CID164873581
Molecular FormulaC28H28F3N5O7
Molecular Weight603.55 g/mol
Exact Mass603.19
IUPAC Name(2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-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(C)cc(C#N)c1)[C@H]1COC[C@@H]1O
InChIInChI=1S/C28H28F3N5O7/c1-13-3-14(8-32)5-16(4-13)36(20-11-42-12-21(20)38)28(40)27-26(41-2)24(25(39)22(10-37)43-27)35-9-19(33-34-35)15-6-17(29)23(31)18(30)7-15/h3-7,9,20-22,24-27,37-39H,10-12H2,1-2H3/t20-,21-,22+,24-,25-,26+,27+/m0/s1
InChIKeyPNUAKARNWWYXGC-ZSACPDSWSA-N
XLogP1.01
TPSA163.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-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)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-methoxyoxane-2-carboxamide
CID 164873558
(2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 164873656
(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
(2R,3R,4S,5R,6R)-4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-(3-cyano-5-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 156637355
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
[2-[(3-chloro-5-cyanophenyl)-[(1R,2R)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 170316143
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
(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(4-cyano-3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169005594
(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
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-chloro-5-cyanophenyl)-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 169321986
N-(3-bromo-5-cyanophenyl)-4-[4-(4-cyano-3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169322014

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-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-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 164873581) is (2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-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-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-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-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-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(C)cc(C#N)c1)[C@H]1COC[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The InChIKey is PNUAKARNWWYXGC-ZSACPDSWSA-N. The full InChI is InChI=1S/C28H28F3N5O7/c1-13-3-14(8-32)5-16(4-13)36(20-11-42-12-21(20)38)28(40)27-26(41-2)24(25(39)22(10-37)43-27)35-9-19(33-34-35)15-6-17(29)23(31)18(30)7-15/h3-7,9,20-22,24-27,37-39H,10-12H2,1-2H3/t20-,21-,22+,24-,25-,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 603.55 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-N-(3-cyano-5-methylphenyl)-5-hydroxy-6-(hydroxymethyl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 164873581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).