[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone

C25H31ClN2O — CID 134800976

IUPAC[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cccc(CN3CCCC3C(=O)N3CCCC(C)C3)c2)cc1Cl
InChIInChI=1S/C25H31ClN2O/c1-18-6-4-13-28(16-18)25(29)24-9-5-12-27(24)17-20-7-3-8-21(14-20)22-11-10-19(2)23(26)15-22/h3,7-8,10-11,14-15,18,24H,4-6,9,12-13,16-17H2,1-2H3
InChIKeyKUZZUVDKNIYHCZ-UHFFFAOYSA-N
MW410.99 g/mol
LogP5.54
Rot. Bonds4

About [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone

[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 134800976) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID134800976
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cccc(CN3CCCC3C(=O)N3CCCC(C)C3)c2)cc1Cl
InChIInChI=1S/C25H31ClN2O/c1-18-6-4-13-28(16-18)25(29)24-9-5-12-27(24)17-20-7-3-8-21(14-20)22-11-10-19(2)23(26)15-22/h3,7-8,10-11,14-15,18,24H,4-6,9,12-13,16-17H2,1-2H3
InChIKeyKUZZUVDKNIYHCZ-UHFFFAOYSA-N
XLogP5.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone (CID 134800976) is [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone is Cc1ccc(-c2cccc(CN3CCCC3C(=O)N3CCCC(C)C3)c2)cc1Cl.
What is the InChIKey of [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is KUZZUVDKNIYHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O/c1-18-6-4-13-28(16-18)25(29)24-9-5-12-27(24)17-20-7-3-8-21(14-20)22-11-10-19(2)23(26)15-22/h3,7-8,10-11,14-15,18,24H,4-6,9,12-13,16-17H2,1-2H3.
What are the key properties of [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone?
[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 410.99 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 134800976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).