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

C27H33F3N6O6 — CID 156637414

About (2R,3R,4S,5R,6R)-N-(1,5-dimethylpyrazol-3-yl)-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-(1,5-dimethylpyrazol-3-yl)-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 156637414) has the molecular formula C27H33F3N6O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(1,5-dimethylpyrazol-3-yl)-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-(1,5-dimethylpyrazol-3-yl)-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: 156637414
• Molecular Formula: C27H33F3N6O6
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.24
• IUPAC Name: (2R,3R,4S,5R,6R)-N-(1,5-dimethylpyrazol-3-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
• SMILES: 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)n(C)n1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C27H33F3N6O6/c1-13-8-21(32-34(13)2)36(18-6-4-5-7-19(18)38)27(40)26-25(41-3)23(24(39)20(12-37)42-26)35-11-17(31-33-35)14-9-15(28)22(30)16(29)10-14/h8-11,18-20,23-26,37-39H,4-7,12H2,1-3H3/t18-,19-,20+,23-,24-,25+,26+/m0/s1
• InChIKey: QVACXLCFIYFTLA-SFBRJSGGSA-N
• XLogP: 1.42
• TPSA: 147.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(1,5-dimethylpyrazol-3-yl)-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-(1,5-dimethylpyrazol-3-yl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 156637414) is (2R,3R,4S,5R,6R)-N-(1,5-dimethylpyrazol-3-yl)-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-(1,5-dimethylpyrazol-3-yl)-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-(1,5-dimethylpyrazol-3-yl)-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(C)n(C)n1)[C@H]1CCCC[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-N-(1,5-dimethylpyrazol-3-yl)-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 QVACXLCFIYFTLA-SFBRJSGGSA-N. The full InChI is InChI=1S/C27H33F3N6O6/c1-13-8-21(32-34(13)2)36(18-6-4-5-7-19(18)38)27(40)26-25(41-3)23(24(39)20(12-37)42-26)35-11-17(31-33-35)14-9-15(28)22(30)16(29)10-14/h8-11,18-20,23-26,37-39H,4-7,12H2,1-3H3/t18-,19-,20+,23-,24-,25+,26+/m0/s1.

What are the key properties of (2R,3R,4S,5R,6R)-N-(1,5-dimethylpyrazol-3-yl)-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-(1,5-dimethylpyrazol-3-yl)-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 594.59 g/mol, XLogP of 1.42, 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-(1,5-dimethylpyrazol-3-yl)-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 156637414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).