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

C26H23F3N4O2 — CID 118969465

IUPAC(9S)-N-(3-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C26H23F3N4O2/c1-2-23(34)17-6-4-8-19(14-17)30-25(35)33-20-11-12-32(15-20)22-10-9-21(31-24(22)33)16-5-3-7-18(13-16)26(27,28)29/h3-10,13-14,20H,2,11-12,15H2,1H3,(H,30,35)/t20-/m0/s1
InChIKeyKCAVZSHXUPIZCM-FQEVSTJZSA-N
MW480.49 g/mol
LogP5.99
Rot. Bonds4

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

(9S)-N-(3-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969465) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is (9S)-N-(3-propanoylphenyl)-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-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969465
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name(9S)-N-(3-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C26H23F3N4O2/c1-2-23(34)17-6-4-8-19(14-17)30-25(35)33-20-11-12-32(15-20)22-10-9-21(31-24(22)33)16-5-3-7-18(13-16)26(27,28)29/h3-10,13-14,20H,2,11-12,15H2,1H3,(H,30,35)/t20-/m0/s1
InChIKeyKCAVZSHXUPIZCM-FQEVSTJZSA-N
XLogP5.99
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3-propanoylphenyl)-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-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969465) is (9S)-N-(3-propanoylphenyl)-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-propanoylphenyl)-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-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCC(=O)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of (9S)-N-(3-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is KCAVZSHXUPIZCM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-2-23(34)17-6-4-8-19(14-17)30-25(35)33-20-11-12-32(15-20)22-10-9-21(31-24(22)33)16-5-3-7-18(13-16)26(27,28)29/h3-10,13-14,20H,2,11-12,15H2,1H3,(H,30,35)/t20-/m0/s1.
What are the key properties of (9S)-N-(3-propanoylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(3-propanoylphenyl)-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 480.49 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(3-propanoylphenyl)-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 118969465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).