4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid

C28H37F3N6O5 — CID 171556562

IUPAC4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5ccnc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1
InChIInChI=1S/C28H37F3N6O5/c29-28(30,31)27-32-8-5-23(34-27)33-21-17-42-22(25(39)24(21)38)16-36-13-11-35(12-14-36)15-18-6-9-37(10-7-18)20-3-1-19(2-4-20)26(40)41/h1-5,8,18,21-22,24-25,38-39H,6-7,9-17H2,(H,40,41)(H,32,33,34)/t21-,22+,24+,25-/m0/s1
InChIKeyWUNDLCBQNFVZBW-AICRDVKUSA-N
MW594.64 g/mol
LogP1.63
Rot. Bonds8

About 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid

4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid (PubChem CID 171556562) has the molecular formula C28H37F3N6O5 and a molecular weight of 594.64 g/mol. Its IUPAC name is 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
PubChem CID171556562
Molecular FormulaC28H37F3N6O5
Molecular Weight594.64 g/mol
Exact Mass594.28
IUPAC Name4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5ccnc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1
InChIInChI=1S/C28H37F3N6O5/c29-28(30,31)27-32-8-5-23(34-27)33-21-17-42-22(25(39)24(21)38)16-36-13-11-35(12-14-36)15-18-6-9-37(10-7-18)20-3-1-19(2-4-20)26(40)41/h1-5,8,18,21-22,24-25,38-39H,6-7,9-17H2,(H,40,41)(H,32,33,34)/t21-,22+,24+,25-/m0/s1
InChIKeyWUNDLCBQNFVZBW-AICRDVKUSA-N
XLogP1.63
TPSA134.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid with MolForge

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Related Compounds

2,3-Difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
CID 18469241
4-(4-(4-(Aminomethyl)piperidin-1-yl)-5-fluoropyrimidin-2-ylamino)benzoic acid
CID 44467241
4-[[2-Morpholin-4-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
CID 68948272
2-Fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
CID 68951109
4-[[4-[(2-Hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 69194325
4-[[4-[[2-Phenyl-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]pyrimidin-2-yl]amino]benzoic acid
CID 69194327
2-fluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
CID 69971399
3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
CID 70100091
2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
CID 70101952
3-fluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
CID 70102050
(2,2,2-Trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate
CID 87729719
4-[[5-[[4-[5-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
CID 143414025

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid (CID 171556562) is 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5ccnc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The InChIKey is WUNDLCBQNFVZBW-AICRDVKUSA-N. The full InChI is InChI=1S/C28H37F3N6O5/c29-28(30,31)27-32-8-5-23(34-27)33-21-17-42-22(25(39)24(21)38)16-36-13-11-35(12-14-36)15-18-6-9-37(10-7-18)20-3-1-19(2-4-20)26(40)41/h1-5,8,18,21-22,24-25,38-39H,6-7,9-17H2,(H,40,41)(H,32,33,34)/t21-,22+,24+,25-/m0/s1.
What are the key properties of 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid has a molecular weight of 594.64 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 171556562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).