5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C31H24F6N4O2 — CID 3929391

IUPAC5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H24F6N4O2/c32-30(33,34)23-12-22(13-24(14-23)31(35,36)37)28(42)40-25-7-8-27(41-11-9-20-5-1-2-6-21(20)18-41)26(15-25)29(43)39-17-19-4-3-10-38-16-19/h1-8,10,12-16H,9,11,17-18H2,(H,39,43)(H,40,42)
InChIKeyKCFYOZQMACUXQD-UHFFFAOYSA-N
MW598.55 g/mol
LogP6.86
Rot. Bonds6

About 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 3929391) has the molecular formula C31H24F6N4O2 and a molecular weight of 598.55 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID3929391
Molecular FormulaC31H24F6N4O2
Molecular Weight598.55 g/mol
Exact Mass598.18
IUPAC Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H24F6N4O2/c32-30(33,34)23-12-22(13-24(14-23)31(35,36)37)28(42)40-25-7-8-27(41-11-9-20-5-1-2-6-21(20)18-41)26(15-25)29(43)39-17-19-4-3-10-38-16-19/h1-8,10,12-16H,9,11,17-18H2,(H,39,43)(H,40,42)
InChIKeyKCFYOZQMACUXQD-UHFFFAOYSA-N
XLogP6.86
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 3929391) is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is KCFYOZQMACUXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N4O2/c32-30(33,34)23-12-22(13-24(14-23)31(35,36)37)28(42)40-25-7-8-27(41-11-9-20-5-1-2-6-21(20)18-41)26(15-25)29(43)39-17-19-4-3-10-38-16-19/h1-8,10,12-16H,9,11,17-18H2,(H,39,43)(H,40,42).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 598.55 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 3929391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).