[3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone

C27H33F2N3O — CID 23130838

IUPAC[3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone
SMILESO=C(c1ccccc1N1CCC(N2CCCCC2)CC1)N1CCC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H33F2N3O/c28-24-9-8-20(18-25(24)29)21-10-15-32(19-21)27(33)23-6-2-3-7-26(23)31-16-11-22(12-17-31)30-13-4-1-5-14-30/h2-3,6-9,18,21-22H,1,4-5,10-17,19H2
InChIKeyKMGMAVCUTUPVSI-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.05
Rot. Bonds4

About [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone

[3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone (PubChem CID 23130838) has the molecular formula C27H33F2N3O and a molecular weight of 453.58 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone
PubChem CID23130838
Molecular FormulaC27H33F2N3O
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name[3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone
SMILESO=C(c1ccccc1N1CCC(N2CCCCC2)CC1)N1CCC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H33F2N3O/c28-24-9-8-20(18-25(24)29)21-10-15-32(19-21)27(33)23-6-2-3-7-26(23)31-16-11-22(12-17-31)30-13-4-1-5-14-30/h2-3,6-9,18,21-22H,1,4-5,10-17,19H2
InChIKeyKMGMAVCUTUPVSI-UHFFFAOYSA-N
XLogP5.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-phenylpiperazin-1-yl)-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone
CID 23130829
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 167824467
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110667097
[2-[1-(2-fluorobenzoyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 46068543
[3-(2-chlorophenyl)pyrrolidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 118778888
(2-bromophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60954591
[1-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67974618
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
(2-iodophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947262
(3R)-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148963
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone?
The IUPAC name of [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone (CID 23130838) is [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone.
What is the SMILES notation for [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone?
The canonical SMILES for [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone is O=C(c1ccccc1N1CCC(N2CCCCC2)CC1)N1CCC(c2ccc(F)c(F)c2)C1.
What is the InChIKey of [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone?
The InChIKey is KMGMAVCUTUPVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O/c28-24-9-8-20(18-25(24)29)21-10-15-32(19-21)27(33)23-6-2-3-7-26(23)31-16-11-22(12-17-31)30-13-4-1-5-14-30/h2-3,6-9,18,21-22H,1,4-5,10-17,19H2.
What are the key properties of [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone?
[3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone has a molecular weight of 453.58 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone is sourced from PubChem (CID 23130838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).