[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

C24H31Cl2N3O2 — CID 67237807

IUPAC[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3C[C@@H](NC4CC4)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CC1
InChIInChI=1S/C24H31Cl2N3O2/c1-24(8-9-24)23(31)28-10-6-15(7-11-28)22(30)29-13-18(21(14-29)27-17-3-4-17)16-2-5-19(25)20(26)12-16/h2,5,12,15,17-18,21,27H,3-4,6-11,13-14H2,1H3/t18-,21+/m0/s1
InChIKeyDYMLFLDHMUUKCD-GHTZIAJQSA-N
MW464.44 g/mol
LogP4.08
Rot. Bonds5

About [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 67237807) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID67237807
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC Name[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3C[C@@H](NC4CC4)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CC1
InChIInChI=1S/C24H31Cl2N3O2/c1-24(8-9-24)23(31)28-10-6-15(7-11-28)22(30)29-13-18(21(14-29)27-17-3-4-17)16-2-5-19(25)20(26)12-16/h2,5,12,15,17-18,21,27H,3-4,6-11,13-14H2,1H3/t18-,21+/m0/s1
InChIKeyDYMLFLDHMUUKCD-GHTZIAJQSA-N
XLogP4.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 67025621
4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
CID 143913029
4-chloro-N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-3-ethyl-N-methylbenzamide
CID 67025671
N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
CID 143912989
2-cyclopropylethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67236718
2-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241900
oxan-4-ylmethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988837
1-[4-[(4R)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 163935798
6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999659
oxolan-3-ylmethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303131
[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988757

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 67237807) is [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CC1(C(=O)N2CCC(C(=O)N3C[C@@H](NC4CC4)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CC1.
What is the InChIKey of [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is DYMLFLDHMUUKCD-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H31Cl2N3O2/c1-24(8-9-24)23(31)28-10-6-15(7-11-28)22(30)29-13-18(21(14-29)27-17-3-4-17)16-2-5-19(25)20(26)12-16/h2,5,12,15,17-18,21,27H,3-4,6-11,13-14H2,1H3/t18-,21+/m0/s1.
What are the key properties of [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 464.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 67237807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).