(2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

C28H31Cl2FN4O6 — CID 163296613

IUPAC(2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)cc(Cl)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cccc(Cl)c1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H31Cl2FN4O6/c1-40-26-24(34-13-20(32-33-34)15-9-17(30)11-18(31)10-15)25(38)23(14-36)41-27(26)28(39)35(19-6-4-5-16(29)12-19)21-7-2-3-8-22(21)37/h4-6,9-13,21-27,36-38H,2-3,7-8,14H2,1H3/t21-,22-,23+,24-,25-,26+,27+/m0/s1
InChIKeyAGNUIHLQCVXLIT-GYNXXCPKSA-N
MW609.48 g/mol
LogP3.40
Rot. Bonds7

About (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

(2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (PubChem CID 163296613) has the molecular formula C28H31Cl2FN4O6 and a molecular weight of 609.48 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
PubChem CID163296613
Molecular FormulaC28H31Cl2FN4O6
Molecular Weight609.48 g/mol
Exact Mass608.16
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)cc(Cl)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cccc(Cl)c1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H31Cl2FN4O6/c1-40-26-24(34-13-20(32-33-34)15-9-17(30)11-18(31)10-15)25(38)23(14-36)41-27(26)28(39)35(19-6-4-5-16(29)12-19)21-7-2-3-8-22(21)37/h4-6,9-13,21-27,36-38H,2-3,7-8,14H2,1H3/t21-,22-,23+,24-,25-,26+,27+/m0/s1
InChIKeyAGNUIHLQCVXLIT-GYNXXCPKSA-N
XLogP3.40
TPSA130.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.48
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (CID 163296613) is (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is CO[C@@H]1[C@@H](n2cc(-c3cc(F)cc(Cl)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cccc(Cl)c1)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The InChIKey is AGNUIHLQCVXLIT-GYNXXCPKSA-N. The full InChI is InChI=1S/C28H31Cl2FN4O6/c1-40-26-24(34-13-20(32-33-34)15-9-17(30)11-18(31)10-15)25(38)23(14-36)41-27(26)28(39)35(19-6-4-5-16(29)12-19)21-7-2-3-8-22(21)37/h4-6,9-13,21-27,36-38H,2-3,7-8,14H2,1H3/t21-,22-,23+,24-,25-,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
(2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide has a molecular weight of 609.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 163296613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).