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

C28H27F3N4O2 — CID 118969478

IUPAC(9S)-N-(3-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCCCC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C28H27F3N4O2/c1-2-3-10-25(36)19-7-5-9-21(16-19)32-27(37)35-22-13-14-34(17-22)24-12-11-23(33-26(24)35)18-6-4-8-20(15-18)28(29,30)31/h4-9,11-12,15-16,22H,2-3,10,13-14,17H2,1H3,(H,32,37)/t22-/m0/s1
InChIKeyYUSFDXOCSNGVNY-QFIPXVFZSA-N
MW508.54 g/mol
LogP6.77
Rot. Bonds6

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

(9S)-N-(3-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969478) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is (9S)-N-(3-pentanoylphenyl)-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-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969478
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name(9S)-N-(3-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCCCC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C28H27F3N4O2/c1-2-3-10-25(36)19-7-5-9-21(16-19)32-27(37)35-22-13-14-34(17-22)24-12-11-23(33-26(24)35)18-6-4-8-20(15-18)28(29,30)31/h4-9,11-12,15-16,22H,2-3,10,13-14,17H2,1H3,(H,32,37)/t22-/m0/s1
InChIKeyYUSFDXOCSNGVNY-QFIPXVFZSA-N
XLogP6.77
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-N-(3-pentanoylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3-pentanoylphenyl)-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-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969478) is (9S)-N-(3-pentanoylphenyl)-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-pentanoylphenyl)-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-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCCCC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of (9S)-N-(3-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is YUSFDXOCSNGVNY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-2-3-10-25(36)19-7-5-9-21(16-19)32-27(37)35-22-13-14-34(17-22)24-12-11-23(33-26(24)35)18-6-4-8-20(15-18)28(29,30)31/h4-9,11-12,15-16,22H,2-3,10,13-14,17H2,1H3,(H,32,37)/t22-/m0/s1.
What are the key properties of (9S)-N-(3-pentanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(3-pentanoylphenyl)-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 508.54 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(3-pentanoylphenyl)-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 118969478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).