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

C22H32ClFN2O2 — CID 42473310

IUPACN-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide
SMILESCC1(C)C[C@H](CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)CCO1
InChIInChI=1S/C22H32ClFN2O2/c1-22(2)14-17(9-12-28-22)15-26-10-7-16(8-11-26)3-6-21(27)25-18-4-5-20(24)19(23)13-18/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyBADLQIGWBVNWQW-QGZVFWFLSA-N
MW410.96 g/mol
LogP5.11
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide (PubChem CID 42473310) has the molecular formula C22H32ClFN2O2 and a molecular weight of 410.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide
PubChem CID42473310
Molecular FormulaC22H32ClFN2O2
Molecular Weight410.96 g/mol
Exact Mass410.21
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide
SMILESCC1(C)C[C@H](CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)CCO1
InChIInChI=1S/C22H32ClFN2O2/c1-22(2)14-17(9-12-28-22)15-26-10-7-16(8-11-26)3-6-21(27)25-18-4-5-20(24)19(23)13-18/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyBADLQIGWBVNWQW-QGZVFWFLSA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.96
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide (CID 42473310) is N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide is CC1(C)C[C@H](CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)CCO1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide?
The InChIKey is BADLQIGWBVNWQW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32ClFN2O2/c1-22(2)14-17(9-12-28-22)15-26-10-7-16(8-11-26)3-6-21(27)25-18-4-5-20(24)19(23)13-18/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,25,27)/t17-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide?
N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide has a molecular weight of 410.96 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[1-[[(4R)-2,2-dimethyloxan-4-yl]methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 42473310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).