3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid

C24H31F3N4O3 — CID 146472000

IUPAC3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ncc(C(F)(F)F)cn1)C1CCOCC1
InChIInChI=1S/C24H31F3N4O3/c1-15(2)14-31(19-6-8-34-9-7-19)21-5-4-17(16(3)10-22(32)33)11-20(21)30-23-28-12-18(13-29-23)24(25,26)27/h4-5,11-13,15-16,19H,6-10,14H2,1-3H3,(H,32,33)(H,28,29,30)
InChIKeyHKJAVHPKCHTHMK-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.46
Rot. Bonds9

About 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid

3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid (PubChem CID 146472000) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
PubChem CID146472000
Molecular FormulaC24H31F3N4O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Name3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ncc(C(F)(F)F)cn1)C1CCOCC1
InChIInChI=1S/C24H31F3N4O3/c1-15(2)14-31(19-6-8-34-9-7-19)21-5-4-17(16(3)10-22(32)33)11-20(21)30-23-28-12-18(13-29-23)24(25,26)27/h4-5,11-13,15-16,19H,6-10,14H2,1-3H3,(H,32,33)(H,28,29,30)
InChIKeyHKJAVHPKCHTHMK-UHFFFAOYSA-N
XLogP5.46
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172250
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 135152989
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide
CID 160879884
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
CID 135151898

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid (CID 146472000) is 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ncc(C(F)(F)F)cn1)C1CCOCC1.
What is the InChIKey of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid?
The InChIKey is HKJAVHPKCHTHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c1-15(2)14-31(19-6-8-34-9-7-19)21-5-4-17(16(3)10-22(32)33)11-20(21)30-23-28-12-18(13-29-23)24(25,26)27/h4-5,11-13,15-16,19H,6-10,14H2,1-3H3,(H,32,33)(H,28,29,30).
What are the key properties of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid?
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid has a molecular weight of 480.53 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 146472000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).