[(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate

C27H25Cl2F3N4O7 — CID 163273860

IUPAC[(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[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(Cl)cc(Cl)c1)[C@H]1CC[C@@H]1O
InChIInChI=1S/C27H25Cl2F3N4O7/c1-11(38)42-25-23(35-9-18(33-34-35)12-4-16(30)22(32)17(31)5-12)24(40)21(10-37)43-26(25)27(41)36(19-2-3-20(19)39)15-7-13(28)6-14(29)8-15/h4-9,19-21,23-26,37,39-40H,2-3,10H2,1H3/t19-,20-,21+,23-,24-,25+,26+/m0/s1
InChIKeyIWMUENWOKMSZLK-VLPMDROOSA-N
MW645.42 g/mol
LogP2.82
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate (PubChem CID 163273860) has the molecular formula C27H25Cl2F3N4O7 and a molecular weight of 645.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
PubChem CID163273860
Molecular FormulaC27H25Cl2F3N4O7
Molecular Weight645.42 g/mol
Exact Mass644.11
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[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(Cl)cc(Cl)c1)[C@H]1CC[C@@H]1O
InChIInChI=1S/C27H25Cl2F3N4O7/c1-11(38)42-25-23(35-9-18(33-34-35)12-4-16(30)22(32)17(31)5-12)24(40)21(10-37)43-26(25)27(41)36(19-2-3-20(19)39)15-7-13(28)6-14(29)8-15/h4-9,19-21,23-26,37,39-40H,2-3,10H2,1H3/t19-,20-,21+,23-,24-,25+,26+/m0/s1
InChIKeyIWMUENWOKMSZLK-VLPMDROOSA-N
XLogP2.82
TPSA147.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.42
LogP ≤ 52.82
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-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate with MolForge

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Related Compounds

[2-[(3-chloro-5-cyanophenyl)-[(1R,2R)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 170316143
(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273824
(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273858
N-(3-chloro-5-cyanophenyl)-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 169321986
(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 156637403
(2R,3R,4S,5R,6R)-N-(3-chloro-5-methylphenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273829
N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382706
N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382657
(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-methoxyoxane-2-carboxamide
CID 164873558
N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382603
N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169321992
(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide
CID 169005542

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate (CID 163273860) is [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate is CC(=O)O[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(Cl)cc(Cl)c1)[C@H]1CC[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?
The InChIKey is IWMUENWOKMSZLK-VLPMDROOSA-N. The full InChI is InChI=1S/C27H25Cl2F3N4O7/c1-11(38)42-25-23(35-9-18(33-34-35)12-4-16(30)22(32)17(31)5-12)24(40)21(10-37)43-26(25)27(41)36(19-2-3-20(19)39)15-7-13(28)6-14(29)8-15/h4-9,19-21,23-26,37,39-40H,2-3,10H2,1H3/t19-,20-,21+,23-,24-,25+,26+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 645.42 g/mol, XLogP of 2.82, 7 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-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 163273860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).