N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide

C26H26F3N3O — CID 141260138

IUPACN-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccnc2C2CCCCNC2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F3N3O/c1-17-7-8-19(15-22(17)18-9-11-21(12-10-18)26(27,28)29)25(33)32-23-6-4-14-31-24(23)20-5-2-3-13-30-16-20/h4,6-12,14-15,20,30H,2-3,5,13,16H2,1H3,(H,32,33)
InChIKeyXXRXPMISBLQOMQ-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.19
Rot. Bonds4

About N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide

N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 141260138) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID141260138
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC NameN-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccnc2C2CCCCNC2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F3N3O/c1-17-7-8-19(15-22(17)18-9-11-21(12-10-18)26(27,28)29)25(33)32-23-6-4-14-31-24(23)20-5-2-3-13-30-16-20/h4,6-12,14-15,20,30H,2-3,5,13,16H2,1H3,(H,32,33)
InChIKeyXXRXPMISBLQOMQ-UHFFFAOYSA-N
XLogP6.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-3-yl)-3-pyridinyl]-2-chloro-4-methyl-3-phenylbenzamide
CID 141188291
4-methyl-3-pyrazolo[1,5-a]pyrimidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 67891342
4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396804
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
3-[(4-bromobenzoyl)amino]-4-methyl-N-[(3S)-piperidin-3-yl]benzamide
CID 91646526
3-(4-cyanophenyl)-N-(4-cyclohexylphenyl)-4-methylbenzamide
CID 24775931
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
4-fluoro-N-(2-methyl-3-pyridinyl)benzamide
CID 79041653
N-(2,5-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 4801581
3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide
CID 66958021

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide (CID 141260138) is N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccnc2C2CCCCNC2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XXRXPMISBLQOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O/c1-17-7-8-19(15-22(17)18-9-11-21(12-10-18)26(27,28)29)25(33)32-23-6-4-14-31-24(23)20-5-2-3-13-30-16-20/h4,6-12,14-15,20,30H,2-3,5,13,16H2,1H3,(H,32,33).
What are the key properties of N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 453.51 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-3-yl)-3-pyridinyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 141260138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).