3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid

C24H26F3N3O4 — CID 140526998

IUPAC3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid
SMILES[H]/N=C(/NC(=O)c1ccc(OC(C)C)c(C(F)(F)F)c1)c1ccc(CNC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C24H26F3N3O4/c1-13(2)34-20-8-7-16(11-19(20)24(25,26)27)22(31)30-21(28)15-5-3-14(4-6-15)12-29-18-9-17(10-18)23(32)33/h3-8,11,13,17-18,29H,9-10,12H2,1-2H3,(H,32,33)(H2,28,30,31)
InChIKeyIKOVOTVNXAXBHY-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.20
Rot. Bonds8

About 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid

3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 140526998) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID140526998
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid
SMILES[H]/N=C(/NC(=O)c1ccc(OC(C)C)c(C(F)(F)F)c1)c1ccc(CNC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C24H26F3N3O4/c1-13(2)34-20-8-7-16(11-19(20)24(25,26)27)22(31)30-21(28)15-5-3-14(4-6-15)12-29-18-9-17(10-18)23(32)33/h3-8,11,13,17-18,29H,9-10,12H2,1-2H3,(H,32,33)(H2,28,30,31)
InChIKeyIKOVOTVNXAXBHY-UHFFFAOYSA-N
XLogP4.20
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid (CID 140526998) is 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid is [H]/N=C(/NC(=O)c1ccc(OC(C)C)c(C(F)(F)F)c1)c1ccc(CNC2CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is IKOVOTVNXAXBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c1-13(2)34-20-8-7-16(11-19(20)24(25,26)27)22(31)30-21(28)15-5-3-14(4-6-15)12-29-18-9-17(10-18)23(32)33/h3-8,11,13,17-18,29H,9-10,12H2,1-2H3,(H,32,33)(H2,28,30,31).
What are the key properties of 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid?
3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 477.48 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N-[4-propan-2-yloxy-3-(trifluoromethyl)benzoyl]carbamimidoyl]phenyl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 140526998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).