carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate

C21H16F4N4O4 — CID 91409114

IUPACcarbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
SMILESNC(=O)OC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H16F4N4O4/c22-16-4-3-14(9-15(16)21(23,24)25)29-20(32)27-6-5-11-1-2-12-8-17(18(30)33-19(26)31)28-10-13(12)7-11/h1-4,7-10H,5-6H2,(H2,26,31)(H2,27,29,32)
InChIKeyPVVWFXWVLBWFTQ-UHFFFAOYSA-N
MW464.38 g/mol
LogP3.99
Rot. Bonds5

About carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate

carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate (PubChem CID 91409114) has the molecular formula C21H16F4N4O4 and a molecular weight of 464.38 g/mol. Its IUPAC name is carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
PubChem CID91409114
Molecular FormulaC21H16F4N4O4
Molecular Weight464.38 g/mol
Exact Mass464.11
IUPAC Namecarbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
SMILESNC(=O)OC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H16F4N4O4/c22-16-4-3-14(9-15(16)21(23,24)25)29-20(32)27-6-5-11-1-2-12-8-17(18(30)33-19(26)31)28-10-13(12)7-11/h1-4,7-10H,5-6H2,(H2,26,31)(H2,27,29,32)
InChIKeyPVVWFXWVLBWFTQ-UHFFFAOYSA-N
XLogP3.99
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The IUPAC name of carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate (CID 91409114) is carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate.
What is the SMILES notation for carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The canonical SMILES for carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate is NC(=O)OC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1.
What is the InChIKey of carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The InChIKey is PVVWFXWVLBWFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O4/c22-16-4-3-14(9-15(16)21(23,24)25)29-20(32)27-6-5-11-1-2-12-8-17(18(30)33-19(26)31)28-10-13(12)7-11/h1-4,7-10H,5-6H2,(H2,26,31)(H2,27,29,32).
What are the key properties of carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate has a molecular weight of 464.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 91409114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).