(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

C21H23F2N2O2+ — CID 7031202

IUPAC(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1cccc(N2C[C@@](O)(c3ccc(OC(F)F)cc3)[N+]3=C2CCCC3)c1
InChIInChI=1S/C21H23F2N2O2/c1-15-5-4-6-17(13-15)24-14-21(26,25-12-3-2-7-19(24)25)16-8-10-18(11-9-16)27-20(22)23/h4-6,8-11,13,20,26H,2-3,7,12,14H2,1H3/q+1/t21-/m1/s1
InChIKeyPROPKMANOPGBSD-OAQYLSRUSA-N
MW373.42 g/mol
LogP3.86
Rot. Bonds4

About (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 7031202) has the molecular formula C21H23F2N2O2+ and a molecular weight of 373.42 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID7031202
Molecular FormulaC21H23F2N2O2+
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1cccc(N2C[C@@](O)(c3ccc(OC(F)F)cc3)[N+]3=C2CCCC3)c1
InChIInChI=1S/C21H23F2N2O2/c1-15-5-4-6-17(13-15)24-14-21(26,25-12-3-2-7-19(24)25)16-8-10-18(11-9-16)27-20(22)23/h4-6,8-11,13,20,26H,2-3,7,12,14H2,1H3/q+1/t21-/m1/s1
InChIKeyPROPKMANOPGBSD-OAQYLSRUSA-N
XLogP3.86
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095604
(3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 34882863
1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135304
3-(4-fluorophenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 18553239
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031182
(3R)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237071
(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237072
3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45132242
3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553328
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031398
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031399
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4651910

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 7031202) is (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is Cc1cccc(N2C[C@@](O)(c3ccc(OC(F)F)cc3)[N+]3=C2CCCC3)c1.
What is the InChIKey of (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is PROPKMANOPGBSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23F2N2O2/c1-15-5-4-6-17(13-15)24-14-21(26,25-12-3-2-7-19(24)25)16-8-10-18(11-9-16)27-20(22)23/h4-6,8-11,13,20,26H,2-3,7,12,14H2,1H3/q+1/t21-/m1/s1.
What are the key properties of (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 373.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 7031202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).