(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

C27H28Cl2F2N4O7 — CID 164873558

About (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

(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 (PubChem CID 164873558) has the molecular formula C27H28Cl2F2N4O7 and a molecular weight of 629.44 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 164873558
• Molecular Formula: C27H28Cl2F2N4O7
• Molecular Weight: 629.44 g/mol
• Exact Mass: 628.13
• IUPAC Name: (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
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(C)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Cl)c1)[C@@H]1COC[C@H]1O
• InChI: InChI=1S/C27H28Cl2F2N4O7/c1-12-17(30)3-13(4-18(12)31)19-8-34(33-32-19)23-24(38)22(9-36)42-26(25(23)40-2)27(39)35(20-10-41-11-21(20)37)16-6-14(28)5-15(29)7-16/h3-8,20-26,36-38H,9-11H2,1-2H3/t20-,21-,22-,23+,24+,25-,26-/m1/s1
• InChIKey: YRVDDQVVNMLNDD-NHQGBICISA-N
• XLogP: 2.31
• TPSA: 139.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.44
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(C)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Cl)c1)[C@@H]1COC[C@H]1O.

What is the InChIKey of (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?

The InChIKey is YRVDDQVVNMLNDD-NHQGBICISA-N. The full InChI is InChI=1S/C27H28Cl2F2N4O7/c1-12-17(30)3-13(4-18(12)31)19-8-34(33-32-19)23-24(38)22(9-36)42-26(25(23)40-2)27(39)35(20-10-41-11-21(20)37)16-6-14(28)5-15(29)7-16/h3-8,20-26,36-38H,9-11H2,1-2H3/t20-,21-,22-,23+,24+,25-,26-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 629.44 g/mol, XLogP of 2.31, 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)-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 is sourced from PubChem (CID 164873558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).