4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid

C25H23F3N4O5 — CID 171557021

IUPAC4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(C(=O)N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)cc1
InChIInChI=1S/C25H23F3N4O5/c26-25(27,28)20-10-29-11-21(31-20)30-18-12-32(13-19(33)22(18)34)23(35)16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)24(36)37/h1-8,10-11,18-19,22,33-34H,9,12-13H2,(H,30,31)(H,36,37)/t18-,19-,22+/m0/s1
InChIKeyWRRPIUJXWBTCDN-CNNODRBYSA-N
MW516.48 g/mol
LogP2.44
Rot. Bonds6

About 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid

4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid (PubChem CID 171557021) has the molecular formula C25H23F3N4O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid
PubChem CID171557021
Molecular FormulaC25H23F3N4O5
Molecular Weight516.48 g/mol
Exact Mass516.16
IUPAC Name4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(C(=O)N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)cc1
InChIInChI=1S/C25H23F3N4O5/c26-25(27,28)20-10-29-11-21(31-20)30-18-12-32(13-19(33)22(18)34)23(35)16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)24(36)37/h1-8,10-11,18-19,22,33-34H,9,12-13H2,(H,30,31)(H,36,37)/t18-,19-,22+/m0/s1
InChIKeyWRRPIUJXWBTCDN-CNNODRBYSA-N
XLogP2.44
TPSA135.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid with MolForge

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Related Compounds

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-[3-amino-6-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045653
4-[3-amino-6-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045736
4-[3-amino-6-[(1S,3S,4R)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118046016
4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118047002
4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045210
methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045405
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 118045839
4-[6-(1-acetylpiperidin-4-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046059
4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046332
4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046610

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid (CID 171557021) is 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid is O=C(O)c1ccc(Cc2ccc(C(=O)N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)cc1.
What is the InChIKey of 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid?
The InChIKey is WRRPIUJXWBTCDN-CNNODRBYSA-N. The full InChI is InChI=1S/C25H23F3N4O5/c26-25(27,28)20-10-29-11-21(31-20)30-18-12-32(13-19(33)22(18)34)23(35)16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)24(36)37/h1-8,10-11,18-19,22,33-34H,9,12-13H2,(H,30,31)(H,36,37)/t18-,19-,22+/m0/s1.
What are the key properties of 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid?
4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid has a molecular weight of 516.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 171557021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).