3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide

C24H26F3N3O3S — CID 67115081

IUPAC3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide
SMILESCSc1cc(C(=O)NCC(=O)C(F)(F)F)cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1
InChIInChI=1S/C24H26F3N3O3S/c1-34-20-11-18(22(32)29-14-21(31)24(25,26)27)10-19(12-20)23(33)30-7-5-16(6-8-30)17-4-2-3-15(9-17)13-28/h2-4,9-12,16H,5-8,13-14,28H2,1H3,(H,29,32)
InChIKeyCXYNMAZEMRDGQR-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.75
Rot. Bonds7

About 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide

3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide (PubChem CID 67115081) has the molecular formula C24H26F3N3O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide.

Molecular Properties

Compound Name3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide
PubChem CID67115081
Molecular FormulaC24H26F3N3O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC Name3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide
SMILESCSc1cc(C(=O)NCC(=O)C(F)(F)F)cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1
InChIInChI=1S/C24H26F3N3O3S/c1-34-20-11-18(22(32)29-14-21(31)24(25,26)27)10-19(12-20)23(33)30-7-5-16(6-8-30)17-4-2-3-15(9-17)13-28/h2-4,9-12,16H,5-8,13-14,28H2,1H3,(H,29,32)
InChIKeyCXYNMAZEMRDGQR-UHFFFAOYSA-N
XLogP3.75
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide with MolForge

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Related Compounds

1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanylphenyl]butane-2,3-dione
CID 162052363
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 23587319
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid
CID 10143021
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 159822835
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide?
The IUPAC name of 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide (CID 67115081) is 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide.
What is the SMILES notation for 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide?
The canonical SMILES for 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide is CSc1cc(C(=O)NCC(=O)C(F)(F)F)cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1.
What is the InChIKey of 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide?
The InChIKey is CXYNMAZEMRDGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3S/c1-34-20-11-18(22(32)29-14-21(31)24(25,26)27)10-19(12-20)23(33)30-7-5-16(6-8-30)17-4-2-3-15(9-17)13-28/h2-4,9-12,16H,5-8,13-14,28H2,1H3,(H,29,32).
What are the key properties of 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide?
3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide has a molecular weight of 493.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-5-methylsulfanyl-N-(3,3,3-trifluoro-2-oxopropyl)benzamide is sourced from PubChem (CID 67115081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).