3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

C31H30F3N3O3S — CID 22496557

IUPAC3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESCc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1C(C)C
InChIInChI=1S/C31H30F3N3O3S/c1-19(2)26-13-12-25(16-20(26)3)37(17-21-4-6-23(7-5-21)29(40)35-15-14-28(38)39)30-36-27(18-41-30)22-8-10-24(11-9-22)31(32,33)34/h4-13,16,18-19H,14-15,17H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyMYYKZRMEYNXGOG-UHFFFAOYSA-N
MW581.66 g/mol
LogP7.80
Rot. Bonds10

About 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22496557) has the molecular formula C31H30F3N3O3S and a molecular weight of 581.66 g/mol. Its IUPAC name is 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
PubChem CID22496557
Molecular FormulaC31H30F3N3O3S
Molecular Weight581.66 g/mol
Exact Mass581.20
IUPAC Name3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESCc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1C(C)C
InChIInChI=1S/C31H30F3N3O3S/c1-19(2)26-13-12-25(16-20(26)3)37(17-21-4-6-23(7-5-21)29(40)35-15-14-28(38)39)30-36-27(18-41-30)22-8-10-24(11-9-22)31(32,33)34/h4-13,16,18-19H,14-15,17H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyMYYKZRMEYNXGOG-UHFFFAOYSA-N
XLogP7.80
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Aminothiazole, 1
CID 9871912
beta-Alanine, N-[4-[[[4-(4-chlorophenyl)-2-thiazolyl][4-(trifluoromethyl)phenyl]amino]methyl]benzoyl]-
CID 9985258
Aminothiazole, 16
CID 10030697
Aminothiazole, 10
CID 10257629
Aminothiazole, 23
CID 20775792
Aminothiazole, 9
CID 20775916
Aminothiazole, 25
CID 20776097
Aminothiazole, 4
CID 22496371
Aminothiazole, 14
CID 22496395
Aminothiazole, 2
CID 22496412
Aminothiazole, 5
CID 22496431
Aminothiazole, 21
CID 22496451

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (CID 22496557) is 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is Cc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1C(C)C.
What is the InChIKey of 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is MYYKZRMEYNXGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O3S/c1-19(2)26-13-12-25(16-20(26)3)37(17-21-4-6-23(7-5-21)29(40)35-15-14-28(38)39)30-36-27(18-41-30)22-8-10-24(11-9-22)31(32,33)34/h4-13,16,18-19H,14-15,17H2,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 581.66 g/mol, XLogP of 7.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methyl-4-propan-2-yl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).