N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine

C26H35FN2O — CID 42867071

IUPACN-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine
SMILESCOc1cccc(C2CN(Cc3ccc(F)cc3)CC2CN(C)C2CCCCC2)c1
InChIInChI=1S/C26H35FN2O/c1-28(24-8-4-3-5-9-24)17-22-18-29(16-20-11-13-23(27)14-12-20)19-26(22)21-7-6-10-25(15-21)30-2/h6-7,10-15,22,24,26H,3-5,8-9,16-19H2,1-2H3
InChIKeyUWQYFPJTBQHKNR-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.31
Rot. Bonds7

About N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine

N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine (PubChem CID 42867071) has the molecular formula C26H35FN2O and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine
PubChem CID42867071
Molecular FormulaC26H35FN2O
Molecular Weight410.58 g/mol
Exact Mass410.27
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine
SMILESCOc1cccc(C2CN(Cc3ccc(F)cc3)CC2CN(C)C2CCCCC2)c1
InChIInChI=1S/C26H35FN2O/c1-28(24-8-4-3-5-9-24)17-22-18-29(16-20-11-13-23(27)14-12-20)19-26(22)21-7-6-10-25(15-21)30-2/h6-7,10-15,22,24,26H,3-5,8-9,16-19H2,1-2H3
InChIKeyUWQYFPJTBQHKNR-UHFFFAOYSA-N
XLogP5.31
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine (CID 42867071) is N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine is COc1cccc(C2CN(Cc3ccc(F)cc3)CC2CN(C)C2CCCCC2)c1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine?
The InChIKey is UWQYFPJTBQHKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O/c1-28(24-8-4-3-5-9-24)17-22-18-29(16-20-11-13-23(27)14-12-20)19-26(22)21-7-6-10-25(15-21)30-2/h6-7,10-15,22,24,26H,3-5,8-9,16-19H2,1-2H3.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine?
N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine has a molecular weight of 410.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-methylcyclohexanamine is sourced from PubChem (CID 42867071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).