[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone

C21H28Cl2N2O — CID 123728555

IUPAC[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone
SMILESCC1(CN2CCC(C(=O)N3CCC(c4ccc(Cl)c(Cl)c4)C3)CC2)CC1
InChIInChI=1S/C21H28Cl2N2O/c1-21(7-8-21)14-24-9-4-15(5-10-24)20(26)25-11-6-17(13-25)16-2-3-18(22)19(23)12-16/h2-3,12,15,17H,4-11,13-14H2,1H3
InChIKeyFOTIFJFCIZFOEU-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.82
Rot. Bonds4

About [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone

[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone (PubChem CID 123728555) has the molecular formula C21H28Cl2N2O and a molecular weight of 395.37 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone
PubChem CID123728555
Molecular FormulaC21H28Cl2N2O
Molecular Weight395.37 g/mol
Exact Mass394.16
IUPAC Name[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone
SMILESCC1(CN2CCC(C(=O)N3CCC(c4ccc(Cl)c(Cl)c4)C3)CC2)CC1
InChIInChI=1S/C21H28Cl2N2O/c1-21(7-8-21)14-24-9-4-15(5-10-24)20(26)25-11-6-17(13-25)16-2-3-18(22)19(23)12-16/h2-3,12,15,17H,4-11,13-14H2,1H3
InChIKeyFOTIFJFCIZFOEU-UHFFFAOYSA-N
XLogP4.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone (CID 123728555) is [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone is CC1(CN2CCC(C(=O)N3CCC(c4ccc(Cl)c(Cl)c4)C3)CC2)CC1.
What is the InChIKey of [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone?
The InChIKey is FOTIFJFCIZFOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O/c1-21(7-8-21)14-24-9-4-15(5-10-24)20(26)25-11-6-17(13-25)16-2-3-18(22)19(23)12-16/h2-3,12,15,17H,4-11,13-14H2,1H3.
What are the key properties of [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone?
[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone has a molecular weight of 395.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 123728555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).