N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide

C19H18Cl2F3N3O3 — CID 140523911

IUPACN-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide
SMILESO=C(NC(Oc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C19H18Cl2F3N3O3/c20-15-6-1-12(11-16(15)21)17(26-18(28)27-9-7-25-8-10-27)29-13-2-4-14(5-3-13)30-19(22,23)24/h1-6,11,17,25H,7-10H2,(H,26,28)
InChIKeyMGZYLBAWHXCGPC-UHFFFAOYSA-N
MW464.27 g/mol
LogP4.58
Rot. Bonds5

About N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide

N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide (PubChem CID 140523911) has the molecular formula C19H18Cl2F3N3O3 and a molecular weight of 464.27 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide
PubChem CID140523911
Molecular FormulaC19H18Cl2F3N3O3
Molecular Weight464.27 g/mol
Exact Mass463.07
IUPAC NameN-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide
SMILESO=C(NC(Oc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C19H18Cl2F3N3O3/c20-15-6-1-12(11-16(15)21)17(26-18(28)27-9-7-25-8-10-27)29-13-2-4-14(5-3-13)30-19(22,23)24/h1-6,11,17,25H,7-10H2,(H,26,28)
InChIKeyMGZYLBAWHXCGPC-UHFFFAOYSA-N
XLogP4.58
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
CID 140578075
N-[(3-chloro-4-methoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578064
N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578097
3-[(R)-(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]azetidine
CID 71516398
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171283521
N-[(4-tert-butylphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
CID 140578074
N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide
CID 171291188
1-[(R)-(2,5-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171288571
N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride
CID 171291189
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(2,3,6-trichlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294618

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide (CID 140523911) is N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide is O=C(NC(Oc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1)N1CCNCC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide?
The InChIKey is MGZYLBAWHXCGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O3/c20-15-6-1-12(11-16(15)21)17(26-18(28)27-9-7-25-8-10-27)29-13-2-4-14(5-3-13)30-19(22,23)24/h1-6,11,17,25H,7-10H2,(H,26,28).
What are the key properties of N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide?
N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide has a molecular weight of 464.27 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 140523911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).