1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine

C24H31F2N3 — CID 129133411

IUPAC1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine
SMILESCN1CCN(Cc2cccc(CNC3(c4ccc(F)cc4F)CCCC3)c2)CC1
InChIInChI=1S/C24H31F2N3/c1-28-11-13-29(14-12-28)18-20-6-4-5-19(15-20)17-27-24(9-2-3-10-24)22-8-7-21(25)16-23(22)26/h4-8,15-16,27H,2-3,9-14,17-18H2,1H3
InChIKeyXQPWQJCJAKYXCT-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.27
Rot. Bonds6

About 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine

1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine (PubChem CID 129133411) has the molecular formula C24H31F2N3 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine
PubChem CID129133411
Molecular FormulaC24H31F2N3
Molecular Weight399.53 g/mol
Exact Mass399.25
IUPAC Name1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine
SMILESCN1CCN(Cc2cccc(CNC3(c4ccc(F)cc4F)CCCC3)c2)CC1
InChIInChI=1S/C24H31F2N3/c1-28-11-13-29(14-12-28)18-20-6-4-5-19(15-20)17-27-24(9-2-3-10-24)22-8-7-21(25)16-23(22)26/h4-8,15-16,27H,2-3,9-14,17-18H2,1H3
InChIKeyXQPWQJCJAKYXCT-UHFFFAOYSA-N
XLogP4.27
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine (CID 129133411) is 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine is CN1CCN(Cc2cccc(CNC3(c4ccc(F)cc4F)CCCC3)c2)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine?
The InChIKey is XQPWQJCJAKYXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3/c1-28-11-13-29(14-12-28)18-20-6-4-5-19(15-20)17-27-24(9-2-3-10-24)22-8-7-21(25)16-23(22)26/h4-8,15-16,27H,2-3,9-14,17-18H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine?
1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine has a molecular weight of 399.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine is sourced from PubChem (CID 129133411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).