(2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone

C36H39F3N5O+ — CID 162549307

IUPAC(2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(C2=CC=[N+]=C2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C36H39F3N5O/c1-25-21-28(27-11-16-40-23-27)22-26(2)33(25)34(45)42-19-14-35(3,15-20-42)43-17-12-30(13-18-43)44(29-7-5-4-6-8-29)31-9-10-32(41-24-31)36(37,38)39/h4-11,16,21-24,30H,12-15,17-20H2,1-3H3/q+1
InChIKeyQCOYJEHTXVUZDY-UHFFFAOYSA-N
MW614.74 g/mol
LogP6.62
Rot. Bonds6

About (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 162549307) has the molecular formula C36H39F3N5O+ and a molecular weight of 614.74 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID162549307
Molecular FormulaC36H39F3N5O+
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Name(2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(C2=CC=[N+]=C2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C36H39F3N5O/c1-25-21-28(27-11-16-40-23-27)22-26(2)33(25)34(45)42-19-14-35(3,15-20-42)43-17-12-30(13-18-43)44(29-7-5-4-6-8-29)31-9-10-32(41-24-31)36(37,38)39/h4-11,16,21-24,30H,12-15,17-20H2,1-3H3/q+1
InChIKeyQCOYJEHTXVUZDY-UHFFFAOYSA-N
XLogP6.62
TPSA53.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 162549307) is (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc(C2=CC=[N+]=C2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is QCOYJEHTXVUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N5O/c1-25-21-28(27-11-16-40-23-27)22-26(2)33(25)34(45)42-19-14-35(3,15-20-42)43-17-12-30(13-18-43)44(29-7-5-4-6-8-29)31-9-10-32(41-24-31)36(37,38)39/h4-11,16,21-24,30H,12-15,17-20H2,1-3H3/q+1.
What are the key properties of (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 614.74 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-pyrrol-1-ium-3-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)-3-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162549307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).