4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide

C24H23F3N6O4 — CID 135184016

IUPAC4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NCC2CCCCN2C(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C24H23F3N6O4/c25-24(26,27)22-31-20(32-37-22)15-8-10-17(11-9-15)30-23(36)33-12-2-1-3-18(33)13-29-21(35)16-6-4-14(5-7-16)19(28)34/h4-11,18H,1-3,12-13H2,(H2,28,34)(H,29,35)(H,30,36)
InChIKeyLIGBGJCDLVWXTO-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.67
Rot. Bonds6

About 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide

4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide (PubChem CID 135184016) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide
PubChem CID135184016
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC Name4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NCC2CCCCN2C(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C24H23F3N6O4/c25-24(26,27)22-31-20(32-37-22)15-8-10-17(11-9-15)30-23(36)33-12-2-1-3-18(33)13-29-21(35)16-6-4-14(5-7-16)19(28)34/h4-11,18H,1-3,12-13H2,(H2,28,34)(H,29,35)(H,30,36)
InChIKeyLIGBGJCDLVWXTO-UHFFFAOYSA-N
XLogP3.67
TPSA143.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(phenylcarbamoylamino)methyl]-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-1-carboxamide
CID 135183952
tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate
CID 140910606
(3R)-3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]morpholine-4-carboxamide
CID 135183980
N-[[(3S)-4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307936
N-[[(3S)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307613
N-[[(3S)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307840
4-(hydroxymethyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-1-carboxamide
CID 126769950
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 134367045
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]oxazinane-2-carboxamide
CID 134366972
N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 99776061
4-(1-hydroxyethyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-1-carboxamide
CID 126775780
3-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclohexane-1-carboxamide
CID 119767467

Frequently Asked Questions

What is the IUPAC name of 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide (CID 135184016) is 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)NCC2CCCCN2C(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)cc1.
What is the InChIKey of 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide?
The InChIKey is LIGBGJCDLVWXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c25-24(26,27)22-31-20(32-37-22)15-8-10-17(11-9-15)30-23(36)33-12-2-1-3-18(33)13-29-21(35)16-6-4-14(5-7-16)19(28)34/h4-11,18H,1-3,12-13H2,(H2,28,34)(H,29,35)(H,30,36).
What are the key properties of 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide?
4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide has a molecular weight of 516.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 135184016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).