4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine

C28H39F3N6O5 — CID 171557110

IUPAC4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine
SMILESNc1ccnc(C(F)(F)F)n1.O=C(O)c1ccc(N2CCC(CN3CCN(CC4OCCC(O)C4O)CC3)CC2)cc1
InChIInChI=1S/C23H35N3O5.C5H4F3N3/c27-20-7-14-31-21(22(20)28)16-25-12-10-24(11-13-25)15-17-5-8-26(9-6-17)19-3-1-18(2-4-19)23(29)30;6-5(7,8)4-10-2-1-3(9)11-4/h1-4,17,20-22,27-28H,5-16H2,(H,29,30);1-2H,(H2,9,10,11)
InChIKeyMWMWCDKFESAUPO-UHFFFAOYSA-N
MW596.65 g/mol
LogP1.81
Rot. Bonds6

About 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine

4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 171557110) has the molecular formula C28H39F3N6O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID171557110
Molecular FormulaC28H39F3N6O5
Molecular Weight596.65 g/mol
Exact Mass596.29
IUPAC Name4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine
SMILESNc1ccnc(C(F)(F)F)n1.O=C(O)c1ccc(N2CCC(CN3CCN(CC4OCCC(O)C4O)CC3)CC2)cc1
InChIInChI=1S/C23H35N3O5.C5H4F3N3/c27-20-7-14-31-21(22(20)28)16-25-12-10-24(11-13-25)15-17-5-8-26(9-6-17)19-3-1-18(2-4-19)23(29)30;6-5(7,8)4-10-2-1-3(9)11-4/h1-4,17,20-22,27-28H,5-16H2,(H,29,30);1-2H,(H2,9,10,11)
InChIKeyMWMWCDKFESAUPO-UHFFFAOYSA-N
XLogP1.81
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

4-[4-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid
CID 58333414
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
(2,2,2-Trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate
CID 87729719
4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-2,5-difluorobenzoic acid
CID 90941117
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
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 170982665
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
4-[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]benzoic acid
CID 171556709

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine (CID 171557110) is 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine is Nc1ccnc(C(F)(F)F)n1.O=C(O)c1ccc(N2CCC(CN3CCN(CC4OCCC(O)C4O)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is MWMWCDKFESAUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5.C5H4F3N3/c27-20-7-14-31-21(22(20)28)16-25-12-10-24(11-13-25)15-17-5-8-26(9-6-17)19-3-1-18(2-4-19)23(29)30;6-5(7,8)4-10-2-1-3(9)11-4/h1-4,17,20-22,27-28H,5-16H2,(H,29,30);1-2H,(H2,9,10,11).
What are the key properties of 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine?
4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 596.65 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(3,4-dihydroxyoxan-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid;2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 171557110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).