(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid

C35H35F3N2O5 — CID 147985926

IUPAC(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC(F)(F)F)cc4)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C35H35F3N2O5/c1-2-3-4-5-6-19-44-30-15-11-25(12-16-30)29-22-39-33(40-23-29)27-9-7-24(8-10-27)20-28(34(42)43)21-32(41)26-13-17-31(18-14-26)45-35(36,37)38/h7-18,22-23,28H,2-6,19-21H2,1H3,(H,42,43)/t28-/m1/s1
InChIKeyIUDAIWMPDKFKOA-MUUNZHRXSA-N
MW620.67 g/mol
LogP8.57
Rot. Bonds16

About (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid

(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 147985926) has the molecular formula C35H35F3N2O5 and a molecular weight of 620.67 g/mol. Its IUPAC name is (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID147985926
Molecular FormulaC35H35F3N2O5
Molecular Weight620.67 g/mol
Exact Mass620.25
IUPAC Name(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC(F)(F)F)cc4)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C35H35F3N2O5/c1-2-3-4-5-6-19-44-30-15-11-25(12-16-30)29-22-39-33(40-23-29)27-9-7-24(8-10-27)20-28(34(42)43)21-32(41)26-13-17-31(18-14-26)45-35(36,37)38/h7-18,22-23,28H,2-6,19-21H2,1H3,(H,42,43)/t28-/m1/s1
InChIKeyIUDAIWMPDKFKOA-MUUNZHRXSA-N
XLogP8.57
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
CID 56929500
(S)-2-(5-(3-((2-(4-acetylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439713
2-Benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 76461182
3-[[4-[1-[5-(4-Phenoxyphenyl)pyrimidin-2-yl]oxypentyl]benzoyl]amino]propanoic acid
CID 145982299
4-({[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}methyl)benzoic acid
CID 90319637
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320113
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy)benzamide
CID 90329811
[3-[2-[2-(Dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 90659742
[3-[2-(2-Methoxypyrimidin-5-yl)phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 117902696
US10227360, Example 31
CID 118326684
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71582885
2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrimidine-5-carboxamide
CID 168268905

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid (CID 147985926) is (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(OC(F)(F)F)cc4)C(=O)O)cc3)nc2)cc1.
What is the InChIKey of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is IUDAIWMPDKFKOA-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H35F3N2O5/c1-2-3-4-5-6-19-44-30-15-11-25(12-16-30)29-22-39-33(40-23-29)27-9-7-24(8-10-27)20-28(34(42)43)21-32(41)26-13-17-31(18-14-26)45-35(36,37)38/h7-18,22-23,28H,2-6,19-21H2,1H3,(H,42,43)/t28-/m1/s1.
What are the key properties of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid?
(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid has a molecular weight of 620.67 g/mol, XLogP of 8.57, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 147985926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).