2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide

C17H20F3IN2O — CID 138722911

IUPAC2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide
SMILESO=C(N(CC1CCNCC1)C1C[C@@H]1c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C17H20F3IN2O/c18-17(19,20)16(24)23(10-11-5-7-22-8-6-11)15-9-14(15)12-1-3-13(21)4-2-12/h1-4,11,14-15,22H,5-10H2/t14-,15?/m1/s1
InChIKeyIFUBVSQLOMFOGA-GICMACPYSA-N
MW452.26 g/mol
LogP3.54
Rot. Bonds4

About 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide

2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide (PubChem CID 138722911) has the molecular formula C17H20F3IN2O and a molecular weight of 452.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide
PubChem CID138722911
Molecular FormulaC17H20F3IN2O
Molecular Weight452.26 g/mol
Exact Mass452.06
IUPAC Name2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide
SMILESO=C(N(CC1CCNCC1)C1C[C@@H]1c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C17H20F3IN2O/c18-17(19,20)16(24)23(10-11-5-7-22-8-6-11)15-9-14(15)12-1-3-13(21)4-2-12/h1-4,11,14-15,22H,5-10H2/t14-,15?/m1/s1
InChIKeyIFUBVSQLOMFOGA-GICMACPYSA-N
XLogP3.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(trans-2-Phenylcyclopropyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49782571
2-[[2-[4-[5-Fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 57397741
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
CID 67379019
CID 76313916
CID 76313916
N-(cyclopropylmethyl)-1-[(3,5-difluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 44528932
cis-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methylacetamide
CID 53317575
(R)-1-(4-(1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)ethanone
CID 53317581
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-ethylacetamide
CID 53320181
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methylisobutyramide
CID 53322814
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-(4,4,4-trifluorobutyl)acetamide
CID 53326713
N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]acetamide
CID 70696189
N-[(1S,2R)-2-phenylcyclopropyl]acetamide
CID 657469

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide (CID 138722911) is 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide is O=C(N(CC1CCNCC1)C1C[C@@H]1c1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide?
The InChIKey is IFUBVSQLOMFOGA-GICMACPYSA-N. The full InChI is InChI=1S/C17H20F3IN2O/c18-17(19,20)16(24)23(10-11-5-7-22-8-6-11)15-9-14(15)12-1-3-13(21)4-2-12/h1-4,11,14-15,22H,5-10H2/t14-,15?/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide?
2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide has a molecular weight of 452.26 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2R)-2-(4-iodophenyl)cyclopropyl]-N-(piperidin-4-ylmethyl)acetamide is sourced from PubChem (CID 138722911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).