3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C27H27F3N4O — CID 143696014

IUPAC3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCN(CCC)c1ccc(CN(C(=O)c2cccc(C#N)c2)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H27F3N4O/c1-3-13-33(14-4-2)25-12-11-21(18-32-25)19-34(24-10-6-9-23(16-24)27(28,29)30)26(35)22-8-5-7-20(15-22)17-31/h5-12,15-16,18H,3-4,13-14,19H2,1-2H3
InChIKeyRAAGHIHQMVVYST-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.45
Rot. Bonds9

About 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 143696014) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID143696014
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCN(CCC)c1ccc(CN(C(=O)c2cccc(C#N)c2)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H27F3N4O/c1-3-13-33(14-4-2)25-12-11-21(18-32-25)19-34(24-10-6-9-23(16-24)27(28,29)30)26(35)22-8-5-7-20(15-22)17-31/h5-12,15-16,18H,3-4,13-14,19H2,1-2H3
InChIKeyRAAGHIHQMVVYST-UHFFFAOYSA-N
XLogP6.45
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-ethyl-N-(3-methylphenyl)benzamide
CID 60737545
6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 69164953
N-(3-cyanophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 66848441
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
3-cyano-N-piperidin-4-yl-N-propylbenzamide
CID 60806422
N-(3-aminophenyl)-5-cyano-N-propylpyridine-2-carboxamide
CID 63723674
N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzamide
CID 60655793
3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile
CID 174930976
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-N-propylbenzamide
CID 47356566
3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536291
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 143696014) is 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is CCCN(CCC)c1ccc(CN(C(=O)c2cccc(C#N)c2)c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RAAGHIHQMVVYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-3-13-33(14-4-2)25-12-11-21(18-32-25)19-34(24-10-6-9-23(16-24)27(28,29)30)26(35)22-8-5-7-20(15-22)17-31/h5-12,15-16,18H,3-4,13-14,19H2,1-2H3.
What are the key properties of 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 480.53 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[6-(dipropylamino)-3-pyridinyl]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 143696014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).