2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid

C31H28F3N3O3 — CID 123432770

IUPAC2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)cc1
InChIInChI=1S/C31H28F3N3O3/c1-30(2,3)24-12-10-22(11-13-24)28(38)37-26(29(39)40)16-19-4-6-21(7-5-19)27-35-17-23(18-36-27)20-8-14-25(15-9-20)31(32,33)34/h4-15,17-18,26H,16H2,1-3H3,(H,37,38)(H,39,40)
InChIKeyGDLADGRSEHDQHJ-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.55
Rot. Bonds7

About 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid

2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 123432770) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
PubChem CID123432770
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)cc1
InChIInChI=1S/C31H28F3N3O3/c1-30(2,3)24-12-10-22(11-13-24)28(38)37-26(29(39)40)16-19-4-6-21(7-5-19)27-35-17-23(18-36-27)20-8-14-25(15-9-20)31(32,33)34/h4-15,17-18,26H,16H2,1-3H3,(H,37,38)(H,39,40)
InChIKeyGDLADGRSEHDQHJ-UHFFFAOYSA-N
XLogP6.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid
CID 123291050
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butyl-1,3,4-thiadiazole-2-carbonyl)amino]propanoic acid
CID 123754429
3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid
CID 122447081
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123505985
(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid
CID 121406800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (CID 123432770) is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The InChIKey is GDLADGRSEHDQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-30(2,3)24-12-10-22(11-13-24)28(38)37-26(29(39)40)16-19-4-6-21(7-5-19)27-35-17-23(18-36-27)20-8-14-25(15-9-20)31(32,33)34/h4-15,17-18,26H,16H2,1-3H3,(H,37,38)(H,39,40).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 547.58 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 123432770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).