N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide

C16H20Cl2F3N3O — CID 22396260

IUPACN-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
SMILESNCCN(C(=O)C(F)(F)F)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H20Cl2F3N3O/c17-13-2-1-11(9-14(13)18)10-23-6-3-12(4-7-23)24(8-5-22)15(25)16(19,20)21/h1-2,9,12H,3-8,10,22H2
InChIKeyJYYUFBZBMAGRTO-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.31
Rot. Bonds5

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

N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 22396260) has the molecular formula C16H20Cl2F3N3O and a molecular weight of 398.26 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
PubChem CID22396260
Molecular FormulaC16H20Cl2F3N3O
Molecular Weight398.26 g/mol
Exact Mass397.09
IUPAC NameN-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
SMILESNCCN(C(=O)C(F)(F)F)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H20Cl2F3N3O/c17-13-2-1-11(9-14(13)18)10-23-6-3-12(4-7-23)24(8-5-22)15(25)16(19,20)21/h1-2,9,12H,3-8,10,22H2
InChIKeyJYYUFBZBMAGRTO-UHFFFAOYSA-N
XLogP3.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Uamc00039
CID 11232124
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358731
N-(3,4-dichlorobenzyl)-4-isopropylpiperazine-1-carboxamide
CID 44418576
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
(2S,4S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)pentan-1-one
CID 16046127
N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 2854245
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(2-methyl-piperidin-1-yl)-butan-1-one
CID 11359214
N-[1''-(3,4-Dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-acetamide
CID 44399552
Cyclohexanecarboxylic acid [1''-(3,4-dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 44399573

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide (CID 22396260) is N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide is NCCN(C(=O)C(F)(F)F)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JYYUFBZBMAGRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2F3N3O/c17-13-2-1-11(9-14(13)18)10-23-6-3-12(4-7-23)24(8-5-22)15(25)16(19,20)21/h1-2,9,12H,3-8,10,22H2.
What are the key properties of N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide?
N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 398.26 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22396260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).