N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide

C20H28ClFN2O2 — CID 91906117

IUPACN-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide
SMILESCCC(=O)N(C1CCOCC1)C1CCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C20H28ClFN2O2/c1-2-19(25)24(17-8-12-26-13-9-17)16-6-10-23(11-7-16)14-15-4-3-5-18(21)20(15)22/h3-5,16-17H,2,6-14H2,1H3
InChIKeyVTSJVJNNMKAKDO-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.86
Rot. Bonds5

About N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide

N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide (PubChem CID 91906117) has the molecular formula C20H28ClFN2O2 and a molecular weight of 382.91 g/mol. Its IUPAC name is N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide
PubChem CID91906117
Molecular FormulaC20H28ClFN2O2
Molecular Weight382.91 g/mol
Exact Mass382.18
IUPAC NameN-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide
SMILESCCC(=O)N(C1CCOCC1)C1CCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C20H28ClFN2O2/c1-2-19(25)24(17-8-12-26-13-9-17)16-6-10-23(11-7-16)14-15-4-3-5-18(21)20(15)22/h3-5,16-17H,2,6-14H2,1H3
InChIKeyVTSJVJNNMKAKDO-UHFFFAOYSA-N
XLogP3.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide?
The IUPAC name of N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide (CID 91906117) is N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide.
What is the SMILES notation for N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide?
The canonical SMILES for N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide is CCC(=O)N(C1CCOCC1)C1CCN(Cc2cccc(Cl)c2F)CC1.
What is the InChIKey of N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide?
The InChIKey is VTSJVJNNMKAKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O2/c1-2-19(25)24(17-8-12-26-13-9-17)16-6-10-23(11-7-16)14-15-4-3-5-18(21)20(15)22/h3-5,16-17H,2,6-14H2,1H3.
What are the key properties of N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide?
N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide has a molecular weight of 382.91 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 91906117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).