(9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C24H25F3N6O — CID 118969399

IUPAC(9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nccn1CCCNC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H25F3N6O/c1-16-28-10-13-31(16)11-3-9-29-23(34)33-19-8-12-32(15-19)21-7-6-20(30-22(21)33)17-4-2-5-18(14-17)24(25,26)27/h2,4-7,10,13-14,19H,3,8-9,11-12,15H2,1H3,(H,29,34)/t19-/m0/s1
InChIKeyOYOVQKIGQDJHPB-IBGZPJMESA-N
MW470.50 g/mol
LogP4.47
Rot. Bonds5

About (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969399) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969399
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name(9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nccn1CCCNC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H25F3N6O/c1-16-28-10-13-31(16)11-3-9-29-23(34)33-19-8-12-32(15-19)21-7-6-20(30-22(21)33)17-4-2-5-18(14-17)24(25,26)27/h2,4-7,10,13-14,19H,3,8-9,11-12,15H2,1H3,(H,29,34)/t19-/m0/s1
InChIKeyOYOVQKIGQDJHPB-IBGZPJMESA-N
XLogP4.47
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969399) is (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1nccn1CCCNC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is OYOVQKIGQDJHPB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-16-28-10-13-31(16)11-3-9-29-23(34)33-19-8-12-32(15-19)21-7-6-20(30-22(21)33)17-4-2-5-18(14-17)24(25,26)27/h2,4-7,10,13-14,19H,3,8-9,11-12,15H2,1H3,(H,29,34)/t19-/m0/s1.
What are the key properties of (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[3-(2-methylimidazol-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).