N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C23H30FN3O2 — CID 122131288

IUPACN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCN(CC1CCCN(CCc2ccccc2F)C1)C(=O)c1onc2c1CCCC2
InChIInChI=1S/C23H30FN3O2/c1-26(23(28)22-19-9-3-5-11-21(19)25-29-22)15-17-7-6-13-27(16-17)14-12-18-8-2-4-10-20(18)24/h2,4,8,10,17H,3,5-7,9,11-16H2,1H3
InChIKeyOUVQCHCSMYPIKD-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.72
Rot. Bonds6

About N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 122131288) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID122131288
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC NameN-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCN(CC1CCCN(CCc2ccccc2F)C1)C(=O)c1onc2c1CCCC2
InChIInChI=1S/C23H30FN3O2/c1-26(23(28)22-19-9-3-5-11-21(19)25-29-22)15-17-7-6-13-27(16-17)14-12-18-8-2-4-10-20(18)24/h2,4,8,10,17H,3,5-7,9,11-16H2,1H3
InChIKeyOUVQCHCSMYPIKD-UHFFFAOYSA-N
XLogP3.72
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,3-trimethylbenzamide
CID 42195502
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,4-trimethylbenzamide
CID 45184990
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2-dimethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 72885850
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45234391
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-morpholin-4-ylpropanamide
CID 26332764
3-(2-fluorophenyl)-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylpropanamide
CID 42402093
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-pyridin-2-ylpropanamide
CID 25278684
N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 45175393
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-5-(2-methylpropyl)pyrazolidine-3-carboxamide
CID 74500256
2-(2,4-dioxopyrimidin-1-yl)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylacetamide
CID 72837777
N-benzyl-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 23723586
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 72890592

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 122131288) is N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is CN(CC1CCCN(CCc2ccccc2F)C1)C(=O)c1onc2c1CCCC2.
What is the InChIKey of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is OUVQCHCSMYPIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-26(23(28)22-19-9-3-5-11-21(19)25-29-22)15-17-7-6-13-27(16-17)14-12-18-8-2-4-10-20(18)24/h2,4,8,10,17H,3,5-7,9,11-16H2,1H3.
What are the key properties of N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 122131288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).