3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid

C34H26F3N3O3S — CID 20776097

IUPAC3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C34H26F3N3O3S/c35-34(36,37)26-10-6-22(7-11-26)30-20-44-33(39-30)40(27-12-8-23(9-13-27)32(43)38-16-15-31(41)42)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,38,43)(H,41,42)
InChIKeyGKFODRKFKVOWTH-UHFFFAOYSA-N
MW613.66 g/mol
LogP7.94
Rot. Bonds9

About 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 20776097) has the molecular formula C34H26F3N3O3S and a molecular weight of 613.66 g/mol. Its IUPAC name is 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID20776097
Molecular FormulaC34H26F3N3O3S
Molecular Weight613.66 g/mol
Exact Mass613.16
IUPAC Name3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C34H26F3N3O3S/c35-34(36,37)26-10-6-22(7-11-26)30-20-44-33(39-30)40(27-12-8-23(9-13-27)32(43)38-16-15-31(41)42)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,38,43)(H,41,42)
InChIKeyGKFODRKFKVOWTH-UHFFFAOYSA-N
XLogP7.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 57.94
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, 23
CID 20775792
Aminothiazole, 9
CID 20775916
Aminothiazole, 26
CID 20776096
Aminothiazole, 4
CID 22496371
Aminothiazole, 14
CID 22496395
Aminothiazole, 2
CID 22496412
Aminothiazole, 21
CID 22496451
Aminothiazole, 24
CID 22496457
Aminothiazole, 7
CID 22496459

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid (CID 20776097) is 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is GKFODRKFKVOWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O3S/c35-34(36,37)26-10-6-22(7-11-26)30-20-44-33(39-30)40(27-12-8-23(9-13-27)32(43)38-16-15-31(41)42)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,38,43)(H,41,42).
What are the key properties of 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 613.66 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20776097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).