(2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C22H22F3N9 — CID 24866963

IUPAC(2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(-c3nn[nH]n3)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N9/c1-14-12-33(8-9-34(14)19-7-6-18(11-26-19)22(23,24)25)13-17-10-27-28-20(17)15-2-4-16(5-3-15)21-29-31-32-30-21/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,28)(H,29,30,31,32)/t14-/m1/s1
InChIKeyUQFCVXNSNLKIBL-CQSZACIVSA-N
MW469.48 g/mol
LogP3.38
Rot. Bonds5

About (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

(2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 24866963) has the molecular formula C22H22F3N9 and a molecular weight of 469.48 g/mol. Its IUPAC name is (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name(2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID24866963
Molecular FormulaC22H22F3N9
Molecular Weight469.48 g/mol
Exact Mass469.20
IUPAC Name(2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(-c3nn[nH]n3)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N9/c1-14-12-33(8-9-34(14)19-7-6-18(11-26-19)22(23,24)25)13-17-10-27-28-20(17)15-2-4-16(5-3-15)21-29-31-32-30-21/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,28)(H,29,30,31,32)/t14-/m1/s1
InChIKeyUQFCVXNSNLKIBL-CQSZACIVSA-N
XLogP3.38
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 24866963) is (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(-c3nn[nH]n3)cc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is UQFCVXNSNLKIBL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N9/c1-14-12-33(8-9-34(14)19-7-6-18(11-26-19)22(23,24)25)13-17-10-27-28-20(17)15-2-4-16(5-3-15)21-29-31-32-30-21/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,28)(H,29,30,31,32)/t14-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
(2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 469.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[[5-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 24866963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).