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

C28H37F3N6O3 — CID 177015329

IUPAC4-[4-[[4-[[(2S,5R)-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]4CC[C@@H](Nc5ccnc(C(F)(F)F)n5)CO4)CC3)CC2)cc1
InChIInChI=1S/C28H37F3N6O3/c29-28(30,31)27-32-10-7-25(34-27)33-22-3-6-24(40-19-22)18-36-15-13-35(14-16-36)17-20-8-11-37(12-9-20)23-4-1-21(2-5-23)26(38)39/h1-2,4-5,7,10,20,22,24H,3,6,8-9,11-19H2,(H,38,39)(H,32,33,34)/t22-,24+/m1/s1
InChIKeyUQAZRPRBKGUCQP-VWNXMTODSA-N
MW562.64 g/mol
LogP3.69
Rot. Bonds8

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

4-[4-[[4-[[(2S,5R)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid (PubChem CID 177015329) has the molecular formula C28H37F3N6O3 and a molecular weight of 562.64 g/mol. Its IUPAC name is 4-[4-[[4-[[(2S,5R)-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-[[(2S,5R)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
PubChem CID177015329
Molecular FormulaC28H37F3N6O3
Molecular Weight562.64 g/mol
Exact Mass562.29
IUPAC Name4-[4-[[4-[[(2S,5R)-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]4CC[C@@H](Nc5ccnc(C(F)(F)F)n5)CO4)CC3)CC2)cc1
InChIInChI=1S/C28H37F3N6O3/c29-28(30,31)27-32-10-7-25(34-27)33-22-3-6-24(40-19-22)18-36-15-13-35(14-16-36)17-20-8-11-37(12-9-20)23-4-1-21(2-5-23)26(38)39/h1-2,4-5,7,10,20,22,24H,3,6,8-9,11-19H2,(H,38,39)(H,32,33,34)/t22-,24+/m1/s1
InChIKeyUQAZRPRBKGUCQP-VWNXMTODSA-N
XLogP3.69
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[4-[[(2S,5R)-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

4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
4-[[4-Anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 44448362
4-[[4-[Cyclohexyl(methyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 156018810
US9315491, Mtr-0351
CID 67295405
4-[[4-[3-(Trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 71472415
4-(5-Allyl-6-methyl-2-(pyridin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54586990
4-(1-Pyrimidin-2-ylpiperidin-4-ylamino)benzoic acid
CID 10661796
Methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate
CID 154637081
2-(2-{[3-(3-Hydroxypiperidin-1-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70784575
4-[[2-Propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
CID 58972602
4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid
CID 67972439
2-Diethylaminoethyl 2-fluoro-4-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353089

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[(2S,5R)-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-[[(2S,5R)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid (CID 177015329) is 4-[4-[[4-[[(2S,5R)-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-[[(2S,5R)-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-[[(2S,5R)-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]4CC[C@@H](Nc5ccnc(C(F)(F)F)n5)CO4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[[4-[[(2S,5R)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The InChIKey is UQAZRPRBKGUCQP-VWNXMTODSA-N. The full InChI is InChI=1S/C28H37F3N6O3/c29-28(30,31)27-32-10-7-25(34-27)33-22-3-6-24(40-19-22)18-36-15-13-35(14-16-36)17-20-8-11-37(12-9-20)23-4-1-21(2-5-23)26(38)39/h1-2,4-5,7,10,20,22,24H,3,6,8-9,11-19H2,(H,38,39)(H,32,33,34)/t22-,24+/m1/s1.
What are the key properties of 4-[4-[[4-[[(2S,5R)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
4-[4-[[4-[[(2S,5R)-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 562.64 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[(2S,5R)-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 177015329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).