7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole

C18H18F3IN4 — CID 177185512

IUPAC7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
SMILESFC(F)(F)CCC1CCN(c2ccn3c(n2)nc2ccc(I)cc23)CC1
InChIInChI=1S/C18H18F3IN4/c19-18(20,21)7-3-12-4-8-25(9-5-12)16-6-10-26-15-11-13(22)1-2-14(15)23-17(26)24-16/h1-2,6,10-12H,3-5,7-9H2
InChIKeyNTXLGHOXFBMERO-UHFFFAOYSA-N
MW474.27 g/mol
LogP5.05
Rot. Bonds3

About 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole

7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole (PubChem CID 177185512) has the molecular formula C18H18F3IN4 and a molecular weight of 474.27 g/mol. Its IUPAC name is 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
PubChem CID177185512
Molecular FormulaC18H18F3IN4
Molecular Weight474.27 g/mol
Exact Mass474.05
IUPAC Name7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
SMILESFC(F)(F)CCC1CCN(c2ccn3c(n2)nc2ccc(I)cc23)CC1
InChIInChI=1S/C18H18F3IN4/c19-18(20,21)7-3-12-4-8-25(9-5-12)16-6-10-26-15-11-13(22)1-2-14(15)23-17(26)24-16/h1-2,6,10-12H,3-5,7-9H2
InChIKeyNTXLGHOXFBMERO-UHFFFAOYSA-N
XLogP5.05
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.27
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-fluoroethyl)piperidin-1-yl]-7-tritiopyrimido[1,2-a]benzimidazole
CID 140959426
2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethane-1,1,1-triol
CID 166811396
2-[4-(2-fluoroethyl)piperidin-1-yl]-8-methoxypyrimido[1,2-a]benzimidazole
CID 177185485
2-[4-(3-fluoropropyl)piperidin-1-yl]-8-methoxypyrimido[1,2-a]benzimidazole
CID 177185504
8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177185533
[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate
CID 155272482
2-[4-[2-(1,1,2-trideuterio-2-(18F)fluoropropoxy)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 122520096
2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177185487
2-[4-[2-(9H-fluoren-1-yl)ethyl]piperidin-1-yl]pyrimido[1,2-a]benzimidazole
CID 177311837
CID 144959475
CID 144959475
8,9-difluoro-2-piperazin-1-ylpyrimido[1,2-a]benzimidazole;2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole;3-fluoro-2-piperazin-1-ylpyrimido[1,2-a]benzimidazole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole;2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethanol
CID 162164652
7-[4-(2-fluoroethyl)piperidin-1-yl]-2-phenylimidazo[1,2-a]pyrimidine
CID 86342279

Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole?
The IUPAC name of 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole (CID 177185512) is 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole?
The canonical SMILES for 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole is FC(F)(F)CCC1CCN(c2ccn3c(n2)nc2ccc(I)cc23)CC1.
What is the InChIKey of 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole?
The InChIKey is NTXLGHOXFBMERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3IN4/c19-18(20,21)7-3-12-4-8-25(9-5-12)16-6-10-26-15-11-13(22)1-2-14(15)23-17(26)24-16/h1-2,6,10-12H,3-5,7-9H2.
What are the key properties of 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole?
7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole has a molecular weight of 474.27 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-[4-(3,3,3-trifluoropropyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 177185512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).