N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride

C18H23Cl2F4N3O4 — CID 163263547

IUPACN-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride
SMILESCl.O=C(COc1ccc(Cl)c(F)c1)NC(CCOC(F)(F)F)NC(=O)C1CCCCN1
InChIInChI=1S/C18H22ClF4N3O4.ClH/c19-12-5-4-11(9-13(12)20)29-10-16(27)25-15(6-8-30-18(21,22)23)26-17(28)14-3-1-2-7-24-14;/h4-5,9,14-15,24H,1-3,6-8,10H2,(H,25,27)(H,26,28);1H
InChIKeyBZLCFSKXJATVKY-UHFFFAOYSA-N
MW492.30 g/mol
LogP2.91
Rot. Bonds9

About N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride

N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride (PubChem CID 163263547) has the molecular formula C18H23Cl2F4N3O4 and a molecular weight of 492.30 g/mol. Its IUPAC name is N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride
PubChem CID163263547
Molecular FormulaC18H23Cl2F4N3O4
Molecular Weight492.30 g/mol
Exact Mass491.10
IUPAC NameN-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride
SMILESCl.O=C(COc1ccc(Cl)c(F)c1)NC(CCOC(F)(F)F)NC(=O)C1CCCCN1
InChIInChI=1S/C18H22ClF4N3O4.ClH/c19-12-5-4-11(9-13(12)20)29-10-16(27)25-15(6-8-30-18(21,22)23)26-17(28)14-3-1-2-7-24-14;/h4-5,9,14-15,24H,1-3,6-8,10H2,(H,25,27)(H,26,28);1H
InChIKeyBZLCFSKXJATVKY-UHFFFAOYSA-N
XLogP2.91
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide
CID 163263548
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-(trifluoromethoxy)propyl]piperidine-2-carboxamide
CID 175510803
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidine-2-carboxamide;hydrochloride
CID 119319070
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate
CID 175510815
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014
N-(4-chloro-3-fluorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281092
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-phenylpiperidine-2-carboxamide
CID 138626630
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-fluoropiperidine-2-carboxamide
CID 138626964
CID 163263592
CID 163263592
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide
CID 138626778
(2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-2-pyridinyl]piperidine-2-carboxamide
CID 163263500

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride (CID 163263547) is N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride is Cl.O=C(COc1ccc(Cl)c(F)c1)NC(CCOC(F)(F)F)NC(=O)C1CCCCN1.
What is the InChIKey of N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride?
The InChIKey is BZLCFSKXJATVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF4N3O4.ClH/c19-12-5-4-11(9-13(12)20)29-10-16(27)25-15(6-8-30-18(21,22)23)26-17(28)14-3-1-2-7-24-14;/h4-5,9,14-15,24H,1-3,6-8,10H2,(H,25,27)(H,26,28);1H.
What are the key properties of N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride?
N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride has a molecular weight of 492.30 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(trifluoromethoxy)propyl]piperidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 163263547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).