[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C31H40F3N5O11S2 — CID 156636667

IUPAC[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCCN(C)C(=O)C(S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O)C1(O)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H40F3N5O11S2/c1-7-37(5)29(43)28(31(44)8-10-38(11-9-31)52(6,45)46)51-30-27(49-18(4)42)25(26(48-17(3)41)23(50-30)15-47-16(2)40)39-14-22(35-36-39)19-12-20(32)24(34)21(33)13-19/h12-14,23,25-28,30,44H,7-11,15H2,1-6H3/t23-,25+,26+,27-,28?,30+/m1/s1
InChIKeySSCNLMDTAUVTAA-CLHFYMGKSA-N
MW779.81 g/mol
LogP1.42
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 156636667) has the molecular formula C31H40F3N5O11S2 and a molecular weight of 779.81 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID156636667
Molecular FormulaC31H40F3N5O11S2
Molecular Weight779.81 g/mol
Exact Mass779.21
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCCN(C)C(=O)C(S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O)C1(O)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H40F3N5O11S2/c1-7-37(5)29(43)28(31(44)8-10-38(11-9-31)52(6,45)46)51-30-27(49-18(4)42)25(26(48-17(3)41)23(50-30)15-47-16(2)40)39-14-22(35-36-39)19-12-20(32)24(34)21(33)13-19/h12-14,23,25-28,30,44H,7-11,15H2,1-6H3/t23-,25+,26+,27-,28?,30+/m1/s1
InChIKeySSCNLMDTAUVTAA-CLHFYMGKSA-N
XLogP1.42
TPSA196.76 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.81
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide
CID 156636631
4-[1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-[ethyl(methyl)amino]-2-oxoethyl]-4-hydroxypiperidine-1-carboxylic acid
CID 174157641
(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-N-ethyl-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-methylacetamide
CID 156636584
[(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 122468066
[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516424
[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 158212195
[(3R,6R)-3,5-diacetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 145128996
[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 167603645
ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
CID 166803606
[(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 147172011
2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid
CID 172802931

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 156636667) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CCN(C)C(=O)C(S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O)C1(O)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is SSCNLMDTAUVTAA-CLHFYMGKSA-N. The full InChI is InChI=1S/C31H40F3N5O11S2/c1-7-37(5)29(43)28(31(44)8-10-38(11-9-31)52(6,45)46)51-30-27(49-18(4)42)25(26(48-17(3)41)23(50-30)15-47-16(2)40)39-14-22(35-36-39)19-12-20(32)24(34)21(33)13-19/h12-14,23,25-28,30,44H,7-11,15H2,1-6H3/t23-,25+,26+,27-,28?,30+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 779.81 g/mol, XLogP of 1.42, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[ethyl(methyl)amino]-1-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-2-oxoethyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 156636667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).