1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone

C16H22ClFN2O — CID 97024489

IUPAC1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](N[C@@H](C)c2ccc(F)c(Cl)c2)[C@H](C)C1
InChIInChI=1S/C16H22ClFN2O/c1-10-9-20(12(3)21)7-6-16(10)19-11(2)13-4-5-15(18)14(17)8-13/h4-5,8,10-11,16,19H,6-7,9H2,1-3H3/t10-,11+,16+/m1/s1
InChIKeyWQZQGTULKCMQNF-GDLVEWKHSA-N
MW312.82 g/mol
LogP3.39
Rot. Bonds3

About 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone

1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97024489) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97024489
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](N[C@@H](C)c2ccc(F)c(Cl)c2)[C@H](C)C1
InChIInChI=1S/C16H22ClFN2O/c1-10-9-20(12(3)21)7-6-16(10)19-11(2)13-4-5-15(18)14(17)8-13/h4-5,8,10-11,16,19H,6-7,9H2,1-3H3/t10-,11+,16+/m1/s1
InChIKeyWQZQGTULKCMQNF-GDLVEWKHSA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethylpiperidin-4-amine
CID 115649937
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694247
4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 124626621
cyclopropyl-[(3S,4R)-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]methanone
CID 96513320
1-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]piperidin-1-yl]ethanone
CID 81352402
1-[(3S,4S)-4-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
CID 97024506
1-[(3R,4S)-4-[(5-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093478
methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate
CID 124562986
1-[(3R,4S)-3-methyl-4-[[(1R)-1-naphthalen-2-ylethyl]amino]piperidin-1-yl]propan-1-one
CID 98772851
N-[1-(2,5-dichlorophenyl)ethyl]-1,3-dimethylpiperidin-4-amine
CID 115714676
1-[(3R,4R)-3-ethyl-4-[[(1S)-1-naphthalen-2-ylethyl]amino]piperidin-1-yl]ethanone
CID 97097185

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone (CID 97024489) is 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@H](N[C@@H](C)c2ccc(F)c(Cl)c2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is WQZQGTULKCMQNF-GDLVEWKHSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-10-9-20(12(3)21)7-6-16(10)19-11(2)13-4-5-15(18)14(17)8-13/h4-5,8,10-11,16,19H,6-7,9H2,1-3H3/t10-,11+,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone?
1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 312.82 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97024489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).