3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide

C22H21F3N4O5 — CID 142471997

IUPAC3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(F)c1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cccc(F)c3)nn2)C1O
InChIInChI=1S/C22H21F3N4O5/c1-28(21(33)12-5-6-14(24)15(25)8-12)22-20(32)18(19(31)17(10-30)34-22)29-9-16(26-27-29)11-3-2-4-13(23)7-11/h2-9,17-20,22,30-32H,10H2,1H3/t17?,18?,19-,20?,22+/m0/s1
InChIKeySKQRCCTWOHEBIK-WTVGGNCOSA-N
MW478.43 g/mol
LogP1.11
Rot. Bonds5

About 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide

3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide (PubChem CID 142471997) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
PubChem CID142471997
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Name3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(F)c1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cccc(F)c3)nn2)C1O
InChIInChI=1S/C22H21F3N4O5/c1-28(21(33)12-5-6-14(24)15(25)8-12)22-20(32)18(19(31)17(10-30)34-22)29-9-16(26-27-29)11-3-2-4-13(23)7-11/h2-9,17-20,22,30-32H,10H2,1H3/t17?,18?,19-,20?,22+/m0/s1
InChIKeySKQRCCTWOHEBIK-WTVGGNCOSA-N
XLogP1.11
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide?
The IUPAC name of 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide (CID 142471997) is 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide is CN(C(=O)c1ccc(F)c(F)c1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cccc(F)c3)nn2)C1O.
What is the InChIKey of 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide?
The InChIKey is SKQRCCTWOHEBIK-WTVGGNCOSA-N. The full InChI is InChI=1S/C22H21F3N4O5/c1-28(21(33)12-5-6-14(24)15(25)8-12)22-20(32)18(19(31)17(10-30)34-22)29-9-16(26-27-29)11-3-2-4-13(23)7-11/h2-9,17-20,22,30-32H,10H2,1H3/t17?,18?,19-,20?,22+/m0/s1.
What are the key properties of 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide?
3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide has a molecular weight of 478.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 142471997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).