N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide

C25H28FIN4O — CID 14348728

IUPACN-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2cc(I)cn2)CC1
InChIInChI=1S/C25H28FIN4O/c1-2-24(32)31(23-11-7-6-10-22(23)26)25(20-8-4-3-5-9-20)12-14-29(15-13-25)16-17-30-19-21(27)18-28-30/h3-11,18-19H,2,12-17H2,1H3
InChIKeyAGSMYKHBBRBZQU-UHFFFAOYSA-N
MW546.43 g/mol
LogP5.06
Rot. Bonds7

About N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide

N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide (PubChem CID 14348728) has the molecular formula C25H28FIN4O and a molecular weight of 546.43 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide
PubChem CID14348728
Molecular FormulaC25H28FIN4O
Molecular Weight546.43 g/mol
Exact Mass546.13
IUPAC NameN-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2cc(I)cn2)CC1
InChIInChI=1S/C25H28FIN4O/c1-2-24(32)31(23-11-7-6-10-22(23)26)25(20-8-4-3-5-9-20)12-14-29(15-13-25)16-17-30-19-21(27)18-28-30/h3-11,18-19H,2,12-17H2,1H3
InChIKeyAGSMYKHBBRBZQU-UHFFFAOYSA-N
XLogP5.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 55.06
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

CID 56650312
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CID 24819297
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CID 58055778
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CID 68294530
CID 68294530
CID 16189853
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CID 16189902
CID 16189902
CID 24790283
CID 24790283
CID 24791152
CID 24791152
CID 24793068
CID 24793068
CID 24793812
CID 24793812
CID 24816646
CID 24816646

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide?
The IUPAC name of N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide (CID 14348728) is N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide?
The canonical SMILES for N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide is CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2cc(I)cn2)CC1.
What is the InChIKey of N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide?
The InChIKey is AGSMYKHBBRBZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FIN4O/c1-2-24(32)31(23-11-7-6-10-22(23)26)25(20-8-4-3-5-9-20)12-14-29(15-13-25)16-17-30-19-21(27)18-28-30/h3-11,18-19H,2,12-17H2,1H3.
What are the key properties of N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide?
N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide has a molecular weight of 546.43 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]propanamide is sourced from PubChem (CID 14348728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).