1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one

C27H34F3N7O2 — CID 159278665

IUPAC1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCOc1ccc(CN2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)[C@H](C)C2)nc1
InChIInChI=1S/C27H34F3N7O2/c1-4-13-39-25-9-8-24(31-15-25)18-35-11-12-36(19(2)16-35)26(38)10-6-21-5-7-23(27(28,29)30)14-22(21)17-37-33-20(3)32-34-37/h5,7-9,14-15,19H,4,6,10-13,16-18H2,1-3H3/t19-/m1/s1
InChIKeyDYTWOTUOGNLTPG-LJQANCHMSA-N
MW545.61 g/mol
LogP3.90
Rot. Bonds10

About 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one

1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 159278665) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID159278665
Molecular FormulaC27H34F3N7O2
Molecular Weight545.61 g/mol
Exact Mass545.27
IUPAC Name1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCOc1ccc(CN2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)[C@H](C)C2)nc1
InChIInChI=1S/C27H34F3N7O2/c1-4-13-39-25-9-8-24(31-15-25)18-35-11-12-36(19(2)16-35)26(38)10-6-21-5-7-23(27(28,29)30)14-22(21)17-37-33-20(3)32-34-37/h5,7-9,14-15,19H,4,6,10-13,16-18H2,1-3H3/t19-/m1/s1
InChIKeyDYTWOTUOGNLTPG-LJQANCHMSA-N
XLogP3.90
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one (CID 159278665) is 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one is CCCOc1ccc(CN2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)[C@H](C)C2)nc1.
What is the InChIKey of 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DYTWOTUOGNLTPG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-4-13-39-25-9-8-24(31-15-25)18-35-11-12-36(19(2)16-35)26(38)10-6-21-5-7-23(27(28,29)30)14-22(21)17-37-33-20(3)32-34-37/h5,7-9,14-15,19H,4,6,10-13,16-18H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?
1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 545.61 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 159278665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).