N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide

C28H36F6N4O6S — CID 156636662

IUPACN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1SCC(=O)N(CC(C)(C)F)CC1(O)CCC(F)(F)CC1
InChIInChI=1S/C28H36F6N4O6S/c1-26(2,32)13-37(14-27(42)4-6-28(33,34)7-5-27)20(40)12-45-25-24(43-3)22(23(41)19(11-39)44-25)38-10-18(35-36-38)15-8-16(29)21(31)17(30)9-15/h8-10,19,22-25,39,41-42H,4-7,11-14H2,1-3H3/t19-,22+,23+,24-,25+/m1/s1
InChIKeySDXOYHNRXXTHAE-UDEBCVQESA-N
MW670.67 g/mol
LogP3.25
Rot. Bonds11

About N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide

N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide (PubChem CID 156636662) has the molecular formula C28H36F6N4O6S and a molecular weight of 670.67 g/mol. Its IUPAC name is N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide
PubChem CID156636662
Molecular FormulaC28H36F6N4O6S
Molecular Weight670.67 g/mol
Exact Mass670.23
IUPAC NameN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1SCC(=O)N(CC(C)(C)F)CC1(O)CCC(F)(F)CC1
InChIInChI=1S/C28H36F6N4O6S/c1-26(2,32)13-37(14-27(42)4-6-28(33,34)7-5-27)20(40)12-45-25-24(43-3)22(23(41)19(11-39)44-25)38-10-18(35-36-38)15-8-16(29)21(31)17(30)9-15/h8-10,19,22-25,39,41-42H,4-7,11-14H2,1-3H3/t19-,22+,23+,24-,25+/m1/s1
InChIKeySDXOYHNRXXTHAE-UDEBCVQESA-N
XLogP3.25
TPSA130.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S)-2-(4,4-difluoro-1-hydroxycyclohexyl)-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-propan-2-ylacetamide
CID 156636635
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-[(1-fluorocyclopentyl)methyl]-N-methylacetamide
CID 175786220
(2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 170691895
(2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 170691975
(2R,3R,4S,5R,6S)-6-[(S)-(4-chloro-3-methyl-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 156636800
3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol
CID 163212694
tert-butyl 4-hydroxy-4-[3-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 156643737
(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
2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 159959639
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797796
(2R,3S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 155657432

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide?
The IUPAC name of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide (CID 156636662) is N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide 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]1SCC(=O)N(CC(C)(C)F)CC1(O)CCC(F)(F)CC1.
What is the InChIKey of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide?
The InChIKey is SDXOYHNRXXTHAE-UDEBCVQESA-N. The full InChI is InChI=1S/C28H36F6N4O6S/c1-26(2,32)13-37(14-27(42)4-6-28(33,34)7-5-27)20(40)12-45-25-24(43-3)22(23(41)19(11-39)44-25)38-10-18(35-36-38)15-8-16(29)21(31)17(30)9-15/h8-10,19,22-25,39,41-42H,4-7,11-14H2,1-3H3/t19-,22+,23+,24-,25+/m1/s1.
What are the key properties of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide?
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide has a molecular weight of 670.67 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-N-(2-fluoro-2-methylpropyl)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylacetamide is sourced from PubChem (CID 156636662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).