(1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene

C27H36FN3O — CID 144903334

IUPAC(1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene
SMILESNC1(C(=O)N2CCC(CNC3CC3)(Cc3ccc(F)cc3)CC2)CCC1.c1ccccc1
InChIInChI=1S/C21H30FN3O.C6H6/c22-17-4-2-16(3-5-17)14-20(15-24-18-6-7-18)10-12-25(13-11-20)19(26)21(23)8-1-9-21;1-2-4-6-5-3-1/h2-5,18,24H,1,6-15,23H2;1-6H
InChIKeyVMOZJXGKDMSKFT-UHFFFAOYSA-N
MW437.60 g/mol
LogP4.30
Rot. Bonds6

About (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene

(1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene (PubChem CID 144903334) has the molecular formula C27H36FN3O and a molecular weight of 437.60 g/mol. Its IUPAC name is (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene.

Molecular Properties

Compound Name(1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene
PubChem CID144903334
Molecular FormulaC27H36FN3O
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name(1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene
SMILESNC1(C(=O)N2CCC(CNC3CC3)(Cc3ccc(F)cc3)CC2)CCC1.c1ccccc1
InChIInChI=1S/C21H30FN3O.C6H6/c22-17-4-2-16(3-5-17)14-20(15-24-18-6-7-18)10-12-25(13-11-20)19(26)21(23)8-1-9-21;1-2-4-6-5-3-1/h2-5,18,24H,1,6-15,23H2;1-6H
InChIKeyVMOZJXGKDMSKFT-UHFFFAOYSA-N
XLogP4.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene?
The IUPAC name of (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene (CID 144903334) is (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene.
What is the SMILES notation for (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene?
The canonical SMILES for (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene is NC1(C(=O)N2CCC(CNC3CC3)(Cc3ccc(F)cc3)CC2)CCC1.c1ccccc1.
What is the InChIKey of (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene?
The InChIKey is VMOZJXGKDMSKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O.C6H6/c22-17-4-2-16(3-5-17)14-20(15-24-18-6-7-18)10-12-25(13-11-20)19(26)21(23)8-1-9-21;1-2-4-6-5-3-1/h2-5,18,24H,1,6-15,23H2;1-6H.
What are the key properties of (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene?
(1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene has a molecular weight of 437.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclobutyl)-[4-[(cyclopropylamino)methyl]-4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;benzene is sourced from PubChem (CID 144903334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).