N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide

C23H28ClFN2O2 — CID 45248790

IUPACN-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
SMILESCOc1cc(CN2CCCC(CCC(=O)NCc3ccccc3Cl)C2)ccc1F
InChIInChI=1S/C23H28ClFN2O2/c1-29-22-13-18(8-10-21(22)25)16-27-12-4-5-17(15-27)9-11-23(28)26-14-19-6-2-3-7-20(19)24/h2-3,6-8,10,13,17H,4-5,9,11-12,14-16H2,1H3,(H,26,28)
InChIKeyRLJJAHOLCUPTLB-UHFFFAOYSA-N
MW418.94 g/mol
LogP4.80
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide

N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide (PubChem CID 45248790) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
PubChem CID45248790
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
SMILESCOc1cc(CN2CCCC(CCC(=O)NCc3ccccc3Cl)C2)ccc1F
InChIInChI=1S/C23H28ClFN2O2/c1-29-22-13-18(8-10-21(22)25)16-27-12-4-5-17(15-27)9-11-23(28)26-14-19-6-2-3-7-20(19)24/h2-3,6-8,10,13,17H,4-5,9,11-12,14-16H2,1H3,(H,26,28)
InChIKeyRLJJAHOLCUPTLB-UHFFFAOYSA-N
XLogP4.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 26327141
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]propanamide
CID 42395779
N-(3,5-dimethoxyphenyl)-3-[(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 25457122
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 45211190
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 25302311
3-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 42361420
3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 45183538
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42343520
N-[(2-fluorophenyl)methyl]-3-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42566664
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
CID 26336124
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 45211158
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]propanamide
CID 42214664

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide (CID 45248790) is N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide is COc1cc(CN2CCCC(CCC(=O)NCc3ccccc3Cl)C2)ccc1F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide?
The InChIKey is RLJJAHOLCUPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-29-22-13-18(8-10-21(22)25)16-27-12-4-5-17(15-27)9-11-23(28)26-14-19-6-2-3-7-20(19)24/h2-3,6-8,10,13,17H,4-5,9,11-12,14-16H2,1H3,(H,26,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide has a molecular weight of 418.94 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 45248790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).