4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide

C29H32F2N8O6 — CID 175855477

IUPAC4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
SMILESCN(C(=O)C1OC(CO)C(O)C(n2cc(-c3cccc(F)c3)nn2)C1O)[C@H]1CNC[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]1O
InChIInChI=1S/C29H32F2N8O6/c1-37(21-10-32-11-22(25(21)41)38-12-19(33-35-38)15-4-2-6-17(30)8-15)29(44)28-27(43)24(26(42)23(14-40)45-28)39-13-20(34-36-39)16-5-3-7-18(31)9-16/h2-9,12-13,21-28,32,40-43H,10-11,14H2,1H3/t21-,22+,23?,24?,25+,26?,27?,28?/m0/s1
InChIKeyOFDCDRCVCIWUHY-GJGXBHRHSA-N
MW626.62 g/mol
LogP-0.46
Rot. Bonds7

About 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide

4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide (PubChem CID 175855477) has the molecular formula C29H32F2N8O6 and a molecular weight of 626.62 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
PubChem CID175855477
Molecular FormulaC29H32F2N8O6
Molecular Weight626.62 g/mol
Exact Mass626.24
IUPAC Name4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
SMILESCN(C(=O)C1OC(CO)C(O)C(n2cc(-c3cccc(F)c3)nn2)C1O)[C@H]1CNC[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]1O
InChIInChI=1S/C29H32F2N8O6/c1-37(21-10-32-11-22(25(21)41)38-12-19(33-35-38)15-4-2-6-17(30)8-15)29(44)28-27(43)24(26(42)23(14-40)45-28)39-13-20(34-36-39)16-5-3-7-18(31)9-16/h2-9,12-13,21-28,32,40-43H,10-11,14H2,1H3/t21-,22+,23?,24?,25+,26?,27?,28?/m0/s1
InChIKeyOFDCDRCVCIWUHY-GJGXBHRHSA-N
XLogP-0.46
TPSA183.91 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide 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

(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide
CID 166832018
3,4-difluoro-N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 146408010
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
N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide
CID 142471638
N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 146408021
(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-[2-(4-methoxy-N-methylanilino)ethyl]oxane-2-carboxamide
CID 155201806
[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 166525711
(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118507865
(2S,3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 140820580
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261745
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624445
3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide
CID 153455315

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The IUPAC name of 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide (CID 175855477) is 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide.
What is the SMILES notation for 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The canonical SMILES for 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide is CN(C(=O)C1OC(CO)C(O)C(n2cc(-c3cccc(F)c3)nn2)C1O)[C@H]1CNC[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]1O.
What is the InChIKey of 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
The InChIKey is OFDCDRCVCIWUHY-GJGXBHRHSA-N. The full InChI is InChI=1S/C29H32F2N8O6/c1-37(21-10-32-11-22(25(21)41)38-12-19(33-35-38)15-4-2-6-17(30)8-15)29(44)28-27(43)24(26(42)23(14-40)45-28)39-13-20(34-36-39)16-5-3-7-18(31)9-16/h2-9,12-13,21-28,32,40-43H,10-11,14H2,1H3/t21-,22+,23?,24?,25+,26?,27?,28?/m0/s1.
What are the key properties of 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?
4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide has a molecular weight of 626.62 g/mol, XLogP of -0.46, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide is sourced from PubChem (CID 175855477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).