3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide

C21H30ClFN2O2 — CID 158504419

IUPAC3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide
SMILESCC[C@H](CCC(=O)N1CCCCC1)N(C)C(=O)CCc1cccc(F)c1Cl
InChIInChI=1S/C21H30ClFN2O2/c1-3-17(11-13-20(27)25-14-5-4-6-15-25)24(2)19(26)12-10-16-8-7-9-18(23)21(16)22/h7-9,17H,3-6,10-15H2,1-2H3/t17-/m1/s1
InChIKeyCUTBBDNCHJDUQX-QGZVFWFLSA-N
MW396.93 g/mol
LogP4.44
Rot. Bonds8

About 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide

3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide (PubChem CID 158504419) has the molecular formula C21H30ClFN2O2 and a molecular weight of 396.93 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide
PubChem CID158504419
Molecular FormulaC21H30ClFN2O2
Molecular Weight396.93 g/mol
Exact Mass396.20
IUPAC Name3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide
SMILESCC[C@H](CCC(=O)N1CCCCC1)N(C)C(=O)CCc1cccc(F)c1Cl
InChIInChI=1S/C21H30ClFN2O2/c1-3-17(11-13-20(27)25-14-5-4-6-15-25)24(2)19(26)12-10-16-8-7-9-18(23)21(16)22/h7-9,17H,3-6,10-15H2,1-2H3/t17-/m1/s1
InChIKeyCUTBBDNCHJDUQX-QGZVFWFLSA-N
XLogP4.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide (CID 158504419) is 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide is CC[C@H](CCC(=O)N1CCCCC1)N(C)C(=O)CCc1cccc(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide?
The InChIKey is CUTBBDNCHJDUQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30ClFN2O2/c1-3-17(11-13-20(27)25-14-5-4-6-15-25)24(2)19(26)12-10-16-8-7-9-18(23)21(16)22/h7-9,17H,3-6,10-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide?
3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide has a molecular weight of 396.93 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide is sourced from PubChem (CID 158504419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).