1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone

C20H28ClFN2O — CID 153338625

IUPAC1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C20H28ClFN2O/c1-14(25)24-11-9-18(13-24)23-10-8-15-2-4-16(5-3-15)19-7-6-17(22)12-20(19)21/h6-7,12,15-16,18,23H,2-5,8-11,13H2,1H3
InChIKeyMUQOKXJHXNKNDQ-UHFFFAOYSA-N
MW366.91 g/mol
LogP4.35
Rot. Bonds5

About 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone

1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone (PubChem CID 153338625) has the molecular formula C20H28ClFN2O and a molecular weight of 366.91 g/mol. Its IUPAC name is 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone
PubChem CID153338625
Molecular FormulaC20H28ClFN2O
Molecular Weight366.91 g/mol
Exact Mass366.19
IUPAC Name1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C20H28ClFN2O/c1-14(25)24-11-9-18(13-24)23-10-8-15-2-4-16(5-3-15)19-7-6-17(22)12-20(19)21/h6-7,12,15-16,18,23H,2-5,8-11,13H2,1H3
InChIKeyMUQOKXJHXNKNDQ-UHFFFAOYSA-N
XLogP4.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
N-[2-(2-chlorophenyl)ethyl]-1-cyclohexyl-5-oxo-3-pyrrolidinecarboxamide
CID 2926616
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
(S)-N-(2-chloro-4-fluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11623560
(2S,3S)-3-(2-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895794
(2S,3S)-3-(3-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895797
(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895800
(S)-N-(2-chlorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578077
3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)acrylamide
CID 6028034
(4R)-4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]piperidin-2-one
CID 153338603

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone (CID 153338625) is 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)C1.
What is the InChIKey of 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone?
The InChIKey is MUQOKXJHXNKNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O/c1-14(25)24-11-9-18(13-24)23-10-8-15-2-4-16(5-3-15)19-7-6-17(22)12-20(19)21/h6-7,12,15-16,18,23H,2-5,8-11,13H2,1H3.
What are the key properties of 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone?
1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone has a molecular weight of 366.91 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 153338625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).