4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H21ClF3N7O4 — CID 159246656

IUPAC4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClN7O2.C2HF3O2/c20-15-4-6-16(7-5-15)29-17-3-1-2-14(12-17)13-26-8-10-27(11-9-26)19(28)21-18-22-24-25-23-18;3-2(4,5)1(6)7/h1-7,12H,8-11,13H2,(H2,21,22,23,24,25,28);(H,6,7)
InChIKeyKUTNKWBNUOBGBV-UHFFFAOYSA-N
MW527.89 g/mol
LogP3.63
Rot. Bonds5

About 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159246656) has the molecular formula C21H21ClF3N7O4 and a molecular weight of 527.89 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID159246656
Molecular FormulaC21H21ClF3N7O4
Molecular Weight527.89 g/mol
Exact Mass527.13
IUPAC Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClN7O2.C2HF3O2/c20-15-4-6-16(7-5-15)29-17-3-1-2-14(12-17)13-26-8-10-27(11-9-26)19(28)21-18-22-24-25-23-18;3-2(4,5)1(6)7/h1-7,12H,8-11,13H2,(H2,21,22,23,24,25,28);(H,6,7)
InChIKeyKUTNKWBNUOBGBV-UHFFFAOYSA-N
XLogP3.63
TPSA136.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.89
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68917706
N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 46234314
N-(1,2-benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 25133439
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridinyl)piperazine-1-carboxamide
CID 127043630
N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87623712
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 127043919
4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 142760380
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 159246656) is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KUTNKWBNUOBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2.C2HF3O2/c20-15-4-6-16(7-5-15)29-17-3-1-2-14(12-17)13-26-8-10-27(11-9-26)19(28)21-18-22-24-25-23-18;3-2(4,5)1(6)7/h1-7,12H,8-11,13H2,(H2,21,22,23,24,25,28);(H,6,7).
What are the key properties of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159246656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).