(2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C20H22F5N3O4S — CID 122468087

IUPAC(2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](SC2CCCC(F)(F)C2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H22F5N3O4S/c21-11-4-9(5-12(22)15(11)23)13-7-28(27-26-13)16-17(30)14(8-29)32-19(18(16)31)33-10-2-1-3-20(24,25)6-10/h4-5,7,10,14,16-19,29-31H,1-3,6,8H2/t10?,14?,16-,17-,18?,19+/m0/s1
InChIKeyMDZAPALRCWXPFZ-KIYXKYIDSA-N
MW495.47 g/mol
LogP2.65
Rot. Bonds5

About (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468087) has the molecular formula C20H22F5N3O4S and a molecular weight of 495.47 g/mol. Its IUPAC name is (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468087
Molecular FormulaC20H22F5N3O4S
Molecular Weight495.47 g/mol
Exact Mass495.13
IUPAC Name(2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](SC2CCCC(F)(F)C2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H22F5N3O4S/c21-11-4-9(5-12(22)15(11)23)13-7-28(27-26-13)16-17(30)14(8-29)32-19(18(16)31)33-10-2-1-3-20(24,25)6-10/h4-5,7,10,14,16-19,29-31H,1-3,6,8H2/t10?,14?,16-,17-,18?,19+/m0/s1
InChIKeyMDZAPALRCWXPFZ-KIYXKYIDSA-N
XLogP2.65
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468087) is (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](SC2CCCC(F)(F)C2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is MDZAPALRCWXPFZ-KIYXKYIDSA-N. The full InChI is InChI=1S/C20H22F5N3O4S/c21-11-4-9(5-12(22)15(11)23)13-7-28(27-26-13)16-17(30)14(8-29)32-19(18(16)31)33-10-2-1-3-20(24,25)6-10/h4-5,7,10,14,16-19,29-31H,1-3,6,8H2/t10?,14?,16-,17-,18?,19+/m0/s1.
What are the key properties of (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 495.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).