4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid

C25H29F2N5O7 — CID 164519011

IUPAC4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2CCN(C(=O)O)CC2)no1
InChIInChI=1S/C25H29F2N5O7/c1-37-24-20(10-17-9-18(29-39-17)13-2-4-31(5-3-13)25(35)36)38-21(12-33)23(34)22(24)32-11-19(28-30-32)14-6-15(26)8-16(27)7-14/h6-9,11,13,20-24,33-34H,2-5,10,12H2,1H3,(H,35,36)/t20-,21-,22+,23+,24+/m1/s1
InChIKeyVOQUFLOTTRDDAO-DJCPXJLLSA-N
MW549.53 g/mol
LogP1.99
Rot. Bonds7

About 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid

4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid (PubChem CID 164519011) has the molecular formula C25H29F2N5O7 and a molecular weight of 549.53 g/mol. Its IUPAC name is 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
PubChem CID164519011
Molecular FormulaC25H29F2N5O7
Molecular Weight549.53 g/mol
Exact Mass549.20
IUPAC Name4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2CCN(C(=O)O)CC2)no1
InChIInChI=1S/C25H29F2N5O7/c1-37-24-20(10-17-9-18(29-39-17)13-2-4-31(5-3-13)25(35)36)38-21(12-33)23(34)22(24)32-11-19(28-30-32)14-6-15(26)8-16(27)7-14/h6-9,11,13,20-24,33-34H,2-5,10,12H2,1H3,(H,35,36)/t20-,21-,22+,23+,24+/m1/s1
InChIKeyVOQUFLOTTRDDAO-DJCPXJLLSA-N
XLogP1.99
TPSA156.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid (CID 164519011) is 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid is CO[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2CCN(C(=O)O)CC2)no1.
What is the InChIKey of 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid?
The InChIKey is VOQUFLOTTRDDAO-DJCPXJLLSA-N. The full InChI is InChI=1S/C25H29F2N5O7/c1-37-24-20(10-17-9-18(29-39-17)13-2-4-31(5-3-13)25(35)36)38-21(12-33)23(34)22(24)32-11-19(28-30-32)14-6-15(26)8-16(27)7-14/h6-9,11,13,20-24,33-34H,2-5,10,12H2,1H3,(H,35,36)/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid?
4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid has a molecular weight of 549.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 164519011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).