N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide

C21H26F3N3O — CID 88962056

IUPACN-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
SMILESN#CCCCN1CCC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CC1
InChIInChI=1S/C21H26F3N3O/c22-21(23,24)20(28)27(19-14-18(19)17-6-2-1-3-7-17)15-16-8-12-26(13-9-16)11-5-4-10-25/h1-3,6-7,16,18-19H,4-5,8-9,11-15H2
InChIKeyCDWUAEJTBDCLQL-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.95
Rot. Bonds7

About N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide

N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide (PubChem CID 88962056) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide.

Molecular Properties

Compound NameN-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
PubChem CID88962056
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC NameN-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
SMILESN#CCCCN1CCC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CC1
InChIInChI=1S/C21H26F3N3O/c22-21(23,24)20(28)27(19-14-18(19)17-6-2-1-3-7-17)15-16-8-12-26(13-9-16)11-5-4-10-25/h1-3,6-7,16,18-19H,4-5,8-9,11-15H2
InChIKeyCDWUAEJTBDCLQL-UHFFFAOYSA-N
XLogP3.95
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-1-(4-(1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)ethanone
CID 53317581
2-Oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile
CID 118714746
1-(Cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 118714752
1-(Cyclopropylmethyl)-4-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-oxopyridine-3-carbonitrile
CID 118714755
1-(Cyclopropylmethyl)-4-[4-(2,6-difluorophenyl)piperidin-1-yl]-2-oxopyridine-3-carbonitrile
CID 118714756
1-(Cyclopropylmethyl)-4-[4-(3,5-difluorophenyl)piperidin-1-yl]-2-oxopyridine-3-carbonitrile
CID 118714757
1-(4-Benzylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 897795
US10233152, Example 36
CID 129279870
3-(4-Benzylpiperidin-1-yl)-3-oxopropanenitrile
CID 1540933
SMARt751
CID 90254017
US10300051, Example 1
CID 118290246
US9994546, Example 18
CID 118292414

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide?
The IUPAC name of N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide (CID 88962056) is N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide.
What is the SMILES notation for N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide?
The canonical SMILES for N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide is N#CCCCN1CCC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CC1.
What is the InChIKey of N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide?
The InChIKey is CDWUAEJTBDCLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O/c22-21(23,24)20(28)27(19-14-18(19)17-6-2-1-3-7-17)15-16-8-12-26(13-9-16)11-5-4-10-25/h1-3,6-7,16,18-19H,4-5,8-9,11-15H2.
What are the key properties of N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide?
N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyanopropyl)piperidin-4-yl]methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide is sourced from PubChem (CID 88962056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).