2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide

C21H19F3N4O — CID 142799700

IUPAC2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide
SMILESNCc1cc(NCc2cccc(-c3ccccc3C(N)=O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)18-9-14(11-25)10-19(28-18)27-12-13-4-3-5-15(8-13)16-6-1-2-7-17(16)20(26)29/h1-10H,11-12,25H2,(H2,26,29)(H,27,28)
InChIKeyBQFJPUJRSBHHKS-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.94
Rot. Bonds6

About 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide

2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide (PubChem CID 142799700) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide
PubChem CID142799700
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide
SMILESNCc1cc(NCc2cccc(-c3ccccc3C(N)=O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)18-9-14(11-25)10-19(28-18)27-12-13-4-3-5-15(8-13)16-6-1-2-7-17(16)20(26)29/h1-10H,11-12,25H2,(H2,26,29)(H,27,28)
InChIKeyBQFJPUJRSBHHKS-UHFFFAOYSA-N
XLogP3.94
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 170503321
2-[3-[[6-(aminomethyl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 145223554
2-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 67160180
[3-[[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 106197136
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]benzamide
CID 69496794
4-(2-carbamoylphenyl)-2-fluorobenzoic acid
CID 150992694
2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline
CID 174518717
2-[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 154260124
5-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25127784
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 25225379
2-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzamide
CID 175878317
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide?
The IUPAC name of 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide (CID 142799700) is 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide is NCc1cc(NCc2cccc(-c3ccccc3C(N)=O)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide?
The InChIKey is BQFJPUJRSBHHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)18-9-14(11-25)10-19(28-18)27-12-13-4-3-5-15(8-13)16-6-1-2-7-17(16)20(26)29/h1-10H,11-12,25H2,(H2,26,29)(H,27,28).
What are the key properties of 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide?
2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide has a molecular weight of 400.40 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 142799700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).