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

C27H28F3N5O2 — CID 69417093

IUPAC[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cnn(C)c3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O2/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/t22-/m1/s1
InChIKeyXCWAMIIAVRWBCK-JOCHJYFZSA-N
MW511.55 g/mol
LogP4.50
Rot. Bonds6

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

[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 69417093) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 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.

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
PubChem CID69417093
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cnn(C)c3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O2/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/t22-/m1/s1
InChIKeyXCWAMIIAVRWBCK-JOCHJYFZSA-N
XLogP4.50
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
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 (CID 69417093) is [(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
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?
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 is COc1cc(C(=O)N2CCN(Cc3cnn(C)c3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1.
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?
The InChIKey is XCWAMIIAVRWBCK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28F3N5O2/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/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?
[(2R)-2-(1H-indol-3-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 511.55 g/mol, XLogP of 4.50, 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 is sourced from PubChem (CID 69417093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).