3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid

C32H29F6N3O3S — CID 22496546

IUPAC3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
SMILESCc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)ccc1C(C)C
InChIInChI=1S/C32H29F6N3O3S/c1-18(2)26-9-8-25(12-19(26)3)41(16-20-4-6-21(7-5-20)29(44)39-11-10-28(42)43)30-40-27(17-45-30)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,39,44)(H,42,43)
InChIKeyFDAPJZJLEIYQAN-UHFFFAOYSA-N
MW649.66 g/mol
LogP8.82
Rot. Bonds10

About 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22496546) has the molecular formula C32H29F6N3O3S and a molecular weight of 649.66 g/mol. Its IUPAC name is 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
PubChem CID22496546
Molecular FormulaC32H29F6N3O3S
Molecular Weight649.66 g/mol
Exact Mass649.18
IUPAC Name3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
SMILESCc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)ccc1C(C)C
InChIInChI=1S/C32H29F6N3O3S/c1-18(2)26-9-8-25(12-19(26)3)41(16-20-4-6-21(7-5-20)29(44)39-11-10-28(42)43)30-40-27(17-45-30)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,39,44)(H,42,43)
InChIKeyFDAPJZJLEIYQAN-UHFFFAOYSA-N
XLogP8.82
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid (CID 22496546) is 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid is Cc1cc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)ccc1C(C)C.
What is the InChIKey of 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is FDAPJZJLEIYQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N3O3S/c1-18(2)26-9-8-25(12-19(26)3)41(16-20-4-6-21(7-5-20)29(44)39-11-10-28(42)43)30-40-27(17-45-30)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,39,44)(H,42,43).
What are the key properties of 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 649.66 g/mol, XLogP of 8.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(N-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).