N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide

C17H24F3N3O — CID 18005662

IUPACN-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(CN2CCC(CCCNC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H24F3N3O/c18-17(19,20)16(24)22-9-1-2-13-7-10-23(11-8-13)12-14-3-5-15(21)6-4-14/h3-6,13H,1-2,7-12,21H2,(H,22,24)
InChIKeyGXRRLIQTZCONFK-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.94
Rot. Bonds6

About N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 18005662) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide
PubChem CID18005662
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC NameN-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide
SMILESNc1ccc(CN2CCC(CCCNC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H24F3N3O/c18-17(19,20)16(24)22-9-1-2-13-7-10-23(11-8-13)12-14-3-5-15(21)6-4-14/h3-6,13H,1-2,7-12,21H2,(H,22,24)
InChIKeyGXRRLIQTZCONFK-UHFFFAOYSA-N
XLogP2.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
2-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278179
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Cyclopropanecarbonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 45889074
1-(4-Perfluoroisopropylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49780161
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-(1-(3,3,3-Trifluoropropionyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971637
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
US10377744, Syn34
CID 118395981
1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118409168
1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea
CID 118409175

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide (CID 18005662) is N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide is Nc1ccc(CN2CCC(CCCNC(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is GXRRLIQTZCONFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O/c18-17(19,20)16(24)22-9-1-2-13-7-10-23(11-8-13)12-14-3-5-15(21)6-4-14/h3-6,13H,1-2,7-12,21H2,(H,22,24).
What are the key properties of N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 343.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-aminophenyl)methyl]piperidin-4-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 18005662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).