N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide

C23H23F6N2O+ — CID 135063227

IUPACN-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(C)cc(CC2=[N+](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)c1
InChIInChI=1S/C23H22F6N2O/c1-14-7-15(2)9-16(8-14)10-20-5-3-4-6-31(20)30-21(32)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h7-9,11-13H,3-6,10H2,1-2H3/p+1
InChIKeyQMDQUKDOKMDDGF-UHFFFAOYSA-O
MW457.44 g/mol
LogP5.87
Rot. Bonds4

About N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide

N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 135063227) has the molecular formula C23H23F6N2O+ and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID135063227
Molecular FormulaC23H23F6N2O+
Molecular Weight457.44 g/mol
Exact Mass457.17
IUPAC NameN-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(C)cc(CC2=[N+](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)c1
InChIInChI=1S/C23H22F6N2O/c1-14-7-15(2)9-16(8-14)10-20-5-3-4-6-31(20)30-21(32)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h7-9,11-13H,3-6,10H2,1-2H3/p+1
InChIKeyQMDQUKDOKMDDGF-UHFFFAOYSA-O
XLogP5.87
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide (CID 135063227) is N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide is Cc1cc(C)cc(CC2=[N+](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)c1.
What is the InChIKey of N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is QMDQUKDOKMDDGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22F6N2O/c1-14-7-15(2)9-16(8-14)10-20-5-3-4-6-31(20)30-21(32)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h7-9,11-13H,3-6,10H2,1-2H3/p+1.
What are the key properties of N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 457.44 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 135063227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).