3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid

C21H19F6N5O4 — CID 19357291

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H19F6N5O4/c22-20(23,24)12-4-11(5-13(7-12)21(25,26)27)15(8-17(34)35)32-16(33)9-30-18(36)10-2-1-3-14(6-10)31-19(28)29/h1-7,15H,8-9H2,(H,30,36)(H,32,33)(H,34,35)(H4,28,29,31)
InChIKeyCPCMJHKRUYZZQO-UHFFFAOYSA-N
MW519.40 g/mol
LogP2.69
Rot. Bonds8

About 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid

3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 19357291) has the molecular formula C21H19F6N5O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID19357291
Molecular FormulaC21H19F6N5O4
Molecular Weight519.40 g/mol
Exact Mass519.13
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H19F6N5O4/c22-20(23,24)12-4-11(5-13(7-12)21(25,26)27)15(8-17(34)35)32-16(33)9-30-18(36)10-2-1-3-14(6-10)31-19(28)29/h1-7,15H,8-9H2,(H,30,36)(H,32,33)(H,34,35)(H4,28,29,31)
InChIKeyCPCMJHKRUYZZQO-UHFFFAOYSA-N
XLogP2.69
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 19357291) is 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is CPCMJHKRUYZZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N5O4/c22-20(23,24)12-4-11(5-13(7-12)21(25,26)27)15(8-17(34)35)32-16(33)9-30-18(36)10-2-1-3-14(6-10)31-19(28)29/h1-7,15H,8-9H2,(H,30,36)(H,32,33)(H,34,35)(H4,28,29,31).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?
3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 519.40 g/mol, XLogP of 2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 19357291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).