(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C25H31FN2O — CID 142015382

IUPAC(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(CN3CCC(c4ccc(F)cc4)CC3)C2)c1C
InChIInChI=1S/C25H31FN2O/c1-18-4-3-5-24(19(18)2)25(29)28-15-10-20(17-28)16-27-13-11-22(12-14-27)21-6-8-23(26)9-7-21/h3-9,20,22H,10-17H2,1-2H3
InChIKeyPBUAERJWHLSWCV-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.78
Rot. Bonds4

About (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 142015382) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID142015382
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(CN3CCC(c4ccc(F)cc4)CC3)C2)c1C
InChIInChI=1S/C25H31FN2O/c1-18-4-3-5-24(19(18)2)25(29)28-15-10-20(17-28)16-27-13-11-22(12-14-27)21-6-8-23(26)9-7-21/h3-9,20,22H,10-17H2,1-2H3
InChIKeyPBUAERJWHLSWCV-UHFFFAOYSA-N
XLogP4.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142014913
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;propan-1-ol
CID 142014920
cyclopropane;[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone
CID 142015086
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;prop-2-en-1-ol
CID 142014921
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol
CID 142014941
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene
CID 142015525
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene
CID 142015184
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
CID 142015036
5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142014961
(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015250
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59923154
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 142015382) is (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC(CN3CCC(c4ccc(F)cc4)CC3)C2)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is PBUAERJWHLSWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-18-4-3-5-24(19(18)2)25(29)28-15-10-20(17-28)16-27-13-11-22(12-14-27)21-6-8-23(26)9-7-21/h3-9,20,22H,10-17H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
(2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 394.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142015382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).