(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid

C22H20F3N5O4 — CID 137351996

IUPAC(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C22H20F3N5O4/c23-22(24,25)34-18-8-6-16(7-9-18)19-13-26-30(27-19)20(31)29-11-10-28(21(32)33)14-17(29)12-15-4-2-1-3-5-15/h1-9,13,17H,10-12,14H2,(H,32,33)/t17-/m1/s1
InChIKeySNPRQMUTBZQXJA-QGZVFWFLSA-N
MW475.43 g/mol
LogP3.72
Rot. Bonds4

About (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid (PubChem CID 137351996) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid
PubChem CID137351996
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C22H20F3N5O4/c23-22(24,25)34-18-8-6-16(7-9-18)19-13-26-30(27-19)20(31)29-11-10-28(21(32)33)14-17(29)12-15-4-2-1-3-5-15/h1-9,13,17H,10-12,14H2,(H,32,33)/t17-/m1/s1
InChIKeySNPRQMUTBZQXJA-QGZVFWFLSA-N
XLogP3.72
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane
CID 145323965
[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone
CID 129201930
N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide
CID 56603841
methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate
CID 159931330
(3R)-3-benzyl-4-(3,4-diphenyl-1H-pyrazole-5-carbonyl)piperazine-1-carboxylic acid
CID 68665680
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
(2-benzylpiperidin-1-yl)-[4-(1-hydroxy-1-phenylethyl)triazol-2-yl]methanone
CID 134131835
(3-phenyl-1,2-oxazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55646382
[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone
CID 137351499
(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68665283
(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989002
2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid
CID 67338817

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid (CID 137351996) is (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)[C@H](Cc2ccccc2)C1.
What is the InChIKey of (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is SNPRQMUTBZQXJA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c23-22(24,25)34-18-8-6-16(7-9-18)19-13-26-30(27-19)20(31)29-11-10-28(21(32)33)14-17(29)12-15-4-2-1-3-5-15/h1-9,13,17H,10-12,14H2,(H,32,33)/t17-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 475.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137351996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).