3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide

C27H27F3N4O3 — CID 122535834

IUPAC3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide
SMILESCC1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4)cn3)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C27H27F3N4O3/c1-18-11-13-34(14-12-18)17-25(35)32-22-15-20(7-9-23(22)37-27(28,29)30)26(36)33-24-10-8-21(16-31-24)19-5-3-2-4-6-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,32,35)(H,31,33,36)
InChIKeyCMAIWNCQGOARKU-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.57
Rot. Bonds7

About 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide

3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide (PubChem CID 122535834) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide
PubChem CID122535834
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide
SMILESCC1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4)cn3)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C27H27F3N4O3/c1-18-11-13-34(14-12-18)17-25(35)32-22-15-20(7-9-23(22)37-27(28,29)30)26(36)33-24-10-8-21(16-31-24)19-5-3-2-4-6-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,32,35)(H,31,33,36)
InChIKeyCMAIWNCQGOARKU-UHFFFAOYSA-N
XLogP5.57
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 6603915
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CID 10247610
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CID 10048892
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CID 5352127
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CID 11655925
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CID 9915752
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CID 449647
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CID 10623356
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CID 44586134
CID 44586134

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide (CID 122535834) is 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide is CC1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4)cn3)ccc2OC(F)(F)F)CC1.
What is the InChIKey of 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is CMAIWNCQGOARKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-18-11-13-34(14-12-18)17-25(35)32-22-15-20(7-9-23(22)37-27(28,29)30)26(36)33-24-10-8-21(16-31-24)19-5-3-2-4-6-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,32,35)(H,31,33,36).
What are the key properties of 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide?
3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 512.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(5-phenyl-2-pyridinyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122535834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).