(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C26H31F6N5O5 — CID 163238370

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(NCC(F)(F)F)CC2)C1
InChIInChI=1S/C26H31F6N5O5/c1-40-24-19(8-15-9-25(42-35-15)4-2-14(3-5-25)33-12-26(30,31)32)41-20(11-38)23(39)22(24)37-10-18(34-36-37)13-6-16(27)21(29)17(28)7-13/h6-7,10,14,19-20,22-24,33,38-39H,2-5,8-9,11-12H2,1H3/t14?,19-,20-,22+,23+,24+,25?/m1/s1
InChIKeyHYTSCTWDCPBWDS-LCMXICPGSA-N
MW607.55 g/mol
LogP3.04
Rot. Bonds8

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 163238370) has the molecular formula C26H31F6N5O5 and a molecular weight of 607.55 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID163238370
Molecular FormulaC26H31F6N5O5
Molecular Weight607.55 g/mol
Exact Mass607.22
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(CCC(NCC(F)(F)F)CC2)C1
InChIInChI=1S/C26H31F6N5O5/c1-40-24-19(8-15-9-25(42-35-15)4-2-14(3-5-25)33-12-26(30,31)32)41-20(11-38)23(39)22(24)37-10-18(34-36-37)13-6-16(27)21(29)17(28)7-13/h6-7,10,14,19-20,22-24,33,38-39H,2-5,8-9,11-12H2,1H3/t14?,19-,20-,22+,23+,24+,25?/m1/s1
InChIKeyHYTSCTWDCPBWDS-LCMXICPGSA-N
XLogP3.04
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 166634452
US10774102, Example 76
CID 122468087
US11377464, Example 76
CID 155657432
US20230295182, Example 1.54
CID 163238358
US20230295182, Example 1.18
CID 163238359
US20230295182, Example 1.13
CID 163238360
US20230295182, Example 2.16
CID 163238364
US20230295182, Example 1.73
CID 163238367
US20230295182, Example 2.01
CID 163238368
US20230295182, Example 3.02
CID 163238369
US20230295182, Example 2.30
CID 163238371

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 163238370) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol 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]1CC1=NOC2(CCC(NCC(F)(F)F)CC2)C1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is HYTSCTWDCPBWDS-LCMXICPGSA-N. The full InChI is InChI=1S/C26H31F6N5O5/c1-40-24-19(8-15-9-25(42-35-15)4-2-14(3-5-25)33-12-26(30,31)32)41-20(11-38)23(39)22(24)37-10-18(34-36-37)13-6-16(27)21(29)17(28)7-13/h6-7,10,14,19-20,22-24,33,38-39H,2-5,8-9,11-12H2,1H3/t14?,19-,20-,22+,23+,24+,25?/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 607.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[8-(2,2,2-trifluoroethylamino)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 163238370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).