2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid

C30H36FN3O2 — CID 71449239

IUPAC2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)C(=O)O)cc2-c2cnc(C(C)(C)C)nc2)CC1
InChIInChI=1S/C30H36FN3O2/c1-19-12-14-34(15-13-19)27(21-6-9-24(31)10-7-21)25-11-8-22(20(2)28(35)36)16-26(25)23-17-32-29(33-18-23)30(3,4)5/h6-11,16-20,27H,12-15H2,1-5H3,(H,35,36)
InChIKeyODKODESTRVPFCN-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.59
Rot. Bonds6

About 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid

2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid (PubChem CID 71449239) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
PubChem CID71449239
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Name2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)C(=O)O)cc2-c2cnc(C(C)(C)C)nc2)CC1
InChIInChI=1S/C30H36FN3O2/c1-19-12-14-34(15-13-19)27(21-6-9-24(31)10-7-21)25-11-8-22(20(2)28(35)36)16-26(25)23-17-32-29(33-18-23)30(3,4)5/h6-11,16-20,27H,12-15H2,1-5H3,(H,35,36)
InChIKeyODKODESTRVPFCN-UHFFFAOYSA-N
XLogP6.59
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 16222207
(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid
CID 505881
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231692
2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 46231695
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231749
2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid
CID 166177969
2-[(3E)-3-[(2-cyclohexylpyrimidin-5-yl)methylidene]-6-fluoroinden-1-yl]acetic acid
CID 70686543
2-[(3E)-6-fluoro-3-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid
CID 70688648
2-[(3E)-6-fluoro-3-[(2-phenylpyrimidin-5-yl)methylidene]inden-1-yl]acetic acid
CID 70690717
2-(3-Fluoro-4-pyrimidin-5-ylphenyl)butanoic acid
CID 172446512
(2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid
CID 166638138
{4-[4-(4-Methylphenyl)-2-morpholin-4-ylpyrimidin-5-yl]phenyl}acetic acid
CID 50983597

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid (CID 71449239) is 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid is CC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)C(=O)O)cc2-c2cnc(C(C)(C)C)nc2)CC1.
What is the InChIKey of 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is ODKODESTRVPFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-19-12-14-34(15-13-19)27(21-6-9-24(31)10-7-21)25-11-8-22(20(2)28(35)36)16-26(25)23-17-32-29(33-18-23)30(3,4)5/h6-11,16-20,27H,12-15H2,1-5H3,(H,35,36).
What are the key properties of 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid?
2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 489.64 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 71449239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).