1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one

C22H31Cl2N3O2 — CID 163935798

IUPAC1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@@H](NC)C2)CC1
InChIInChI=1S/C22H31Cl2N3O2/c1-4-14(2)21(28)26-9-7-15(8-10-26)22(29)27-12-17(20(13-27)25-3)16-5-6-18(23)19(24)11-16/h5-6,11,14-15,17,20,25H,4,7-10,12-13H2,1-3H3/t14?,17?,20-/m0/s1
InChIKeyRMRYOBJMAFDPRC-GAGFWEIESA-N
MW440.42 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one

1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one (PubChem CID 163935798) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
PubChem CID163935798
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC Name1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@@H](NC)C2)CC1
InChIInChI=1S/C22H31Cl2N3O2/c1-4-14(2)21(28)26-9-7-15(8-10-26)22(29)27-12-17(20(13-27)25-3)16-5-6-18(23)19(24)11-16/h5-6,11,14-15,17,20,25H,4,7-10,12-13H2,1-3H3/t14?,17?,20-/m0/s1
InChIKeyRMRYOBJMAFDPRC-GAGFWEIESA-N
XLogP3.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67237807
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185305
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 91069994
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
CID 90785005
6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 67233823
[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185205
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185306
1-[3-ethyl-4-(methylamino)piperidin-1-yl]-2-methylbutan-1-one
CID 114506515
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185351

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one (CID 163935798) is 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@@H](NC)C2)CC1.
What is the InChIKey of 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one?
The InChIKey is RMRYOBJMAFDPRC-GAGFWEIESA-N. The full InChI is InChI=1S/C22H31Cl2N3O2/c1-4-14(2)21(28)26-9-7-15(8-10-26)22(29)27-12-17(20(13-27)25-3)16-5-6-18(23)19(24)11-16/h5-6,11,14-15,17,20,25H,4,7-10,12-13H2,1-3H3/t14?,17?,20-/m0/s1.
What are the key properties of 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one?
1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one has a molecular weight of 440.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 163935798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).