N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide

C24H26F3IN2O — CID 88962063

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide
SMILESO=C(N(CC1CCN(Cc2ccccc2)CC1)C1CC1c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C24H26F3IN2O/c25-24(26,27)23(31)30(22-14-21(22)19-6-8-20(28)9-7-19)16-18-10-12-29(13-11-18)15-17-4-2-1-3-5-17/h1-9,18,21-22H,10-16H2
InChIKeyOBHAIPJNOUFLSC-UHFFFAOYSA-N
MW542.38 g/mol
LogP5.45
Rot. Bonds6

About N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide

N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide (PubChem CID 88962063) has the molecular formula C24H26F3IN2O and a molecular weight of 542.38 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide
PubChem CID88962063
Molecular FormulaC24H26F3IN2O
Molecular Weight542.38 g/mol
Exact Mass542.10
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide
SMILESO=C(N(CC1CCN(Cc2ccccc2)CC1)C1CC1c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C24H26F3IN2O/c25-24(26,27)23(31)30(22-14-21(22)19-6-8-20(28)9-7-19)16-18-10-12-29(13-11-18)15-17-4-2-1-3-5-17/h1-9,18,21-22H,10-16H2
InChIKeyOBHAIPJNOUFLSC-UHFFFAOYSA-N
XLogP5.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]-N-(2-phenylcyclopropyl)acetamide
CID 88962081
methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
CID 140830913
methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate
CID 129098198
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide
CID 66565350
N-[(4-amino-1-fluorocyclohexyl)methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide;hydrochloride
CID 155277847
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid
CID 88991120
1-benzyl-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 173472767
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 124514796

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide (CID 88962063) is N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide is O=C(N(CC1CCN(Cc2ccccc2)CC1)C1CC1c1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide?
The InChIKey is OBHAIPJNOUFLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3IN2O/c25-24(26,27)23(31)30(22-14-21(22)19-6-8-20(28)9-7-19)16-18-10-12-29(13-11-18)15-17-4-2-1-3-5-17/h1-9,18,21-22H,10-16H2.
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide?
N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide has a molecular weight of 542.38 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide is sourced from PubChem (CID 88962063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).