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

C34H26F3N3O4S — CID 22496449

IUPAC3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C34H26F3N3O4S/c35-34(36,37)44-27-12-9-22(10-13-27)30-20-45-33(39-30)40(19-21-5-7-23(8-6-21)32(43)38-16-15-31(41)42)26-11-14-29-25(18-26)17-24-3-1-2-4-28(24)29/h1-14,18,20H,15-17,19H2,(H,38,43)(H,41,42)
InChIKeySVLDQMHFIWDPJO-UHFFFAOYSA-N
MW629.66 g/mol
LogP7.82
Rot. Bonds10

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

3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496449) has the molecular formula C34H26F3N3O4S and a molecular weight of 629.66 g/mol. Its IUPAC name is 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496449
Molecular FormulaC34H26F3N3O4S
Molecular Weight629.66 g/mol
Exact Mass629.16
IUPAC Name3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C34H26F3N3O4S/c35-34(36,37)44-27-12-9-22(10-13-27)30-20-45-33(39-30)40(19-21-5-7-23(8-6-21)32(43)38-16-15-31(41)42)26-11-14-29-25(18-26)17-24-3-1-2-4-28(24)29/h1-14,18,20H,15-17,19H2,(H,38,43)(H,41,42)
InChIKeySVLDQMHFIWDPJO-UHFFFAOYSA-N
XLogP7.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 22496449) is 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SVLDQMHFIWDPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O4S/c35-34(36,37)44-27-12-9-22(10-13-27)30-20-45-33(39-30)40(19-21-5-7-23(8-6-21)32(43)38-16-15-31(41)42)26-11-14-29-25(18-26)17-24-3-1-2-4-28(24)29/h1-14,18,20H,15-17,19H2,(H,38,43)(H,41,42).
What are the key properties of 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 629.66 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[9H-fluoren-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).