[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride

C27H29ClF3N5O2 — CID 69417092

IUPAC[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCN(Cc3cnn(C)c3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C27H28F3N5O2.ClH/c1-33-15-18(13-32-33)16-34-7-8-35(22(17-34)10-20-14-31-25-6-4-3-5-24(20)25)26(36)19-9-21(27(28,29)30)12-23(11-19)37-2;/h3-6,9,11-15,22,31H,7-8,10,16-17H2,1-2H3;1H/t22-;/m1./s1
InChIKeyIIVAZQMVMPRNAK-VZYDHVRKSA-N
MW548.01 g/mol
LogP4.92
Rot. Bonds6

About [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride

[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 69417092) has the molecular formula C27H29ClF3N5O2 and a molecular weight of 548.01 g/mol. Its IUPAC name is [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID69417092
Molecular FormulaC27H29ClF3N5O2
Molecular Weight548.01 g/mol
Exact Mass547.20
IUPAC Name[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCN(Cc3cnn(C)c3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C27H28F3N5O2.ClH/c1-33-15-18(13-32-33)16-34-7-8-35(22(17-34)10-20-14-31-25-6-4-3-5-24(20)25)26(36)19-9-21(27(28,29)30)12-23(11-19)37-2;/h3-6,9,11-15,22,31H,7-8,10,16-17H2,1-2H3;1H/t22-;/m1./s1
InChIKeyIIVAZQMVMPRNAK-VZYDHVRKSA-N
XLogP4.92
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 69417092) is [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride is COc1cc(C(=O)N2CCN(Cc3cnn(C)c3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is IIVAZQMVMPRNAK-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H28F3N5O2.ClH/c1-33-15-18(13-32-33)16-34-7-8-35(22(17-34)10-20-14-31-25-6-4-3-5-24(20)25)26(36)19-9-21(27(28,29)30)12-23(11-19)37-2;/h3-6,9,11-15,22,31H,7-8,10,16-17H2,1-2H3;1H/t22-;/m1./s1.
What are the key properties of [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 548.01 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 69417092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).