N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine

C25H46F3N3 — CID 145012068

IUPACN-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine
SMILESCCCCCC(/C=C/N1CCCC1C1CCC(C(F)(F)F)CC1)NCNC(C)CCC
InChIInChI=1S/C25H46F3N3/c1-4-6-7-10-23(30-19-29-20(3)9-5-2)16-18-31-17-8-11-24(31)21-12-14-22(15-13-21)25(26,27)28/h16,18,20-24,29-30H,4-15,17,19H2,1-3H3/b18-16+
InChIKeyNNKAPWXJHJRVEL-FBMGVBCBSA-N
MW445.66 g/mol
LogP6.61
Rot. Bonds13

About N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine

N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine (PubChem CID 145012068) has the molecular formula C25H46F3N3 and a molecular weight of 445.66 g/mol. Its IUPAC name is N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine.

Molecular Properties

Compound NameN-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine
PubChem CID145012068
Molecular FormulaC25H46F3N3
Molecular Weight445.66 g/mol
Exact Mass445.36
IUPAC NameN-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine
SMILESCCCCCC(/C=C/N1CCCC1C1CCC(C(F)(F)F)CC1)NCNC(C)CCC
InChIInChI=1S/C25H46F3N3/c1-4-6-7-10-23(30-19-29-20(3)9-5-2)16-18-31-17-8-11-24(31)21-12-14-22(15-13-21)25(26,27)28/h16,18,20-24,29-30H,4-15,17,19H2,1-3H3/b18-16+
InChIKeyNNKAPWXJHJRVEL-FBMGVBCBSA-N
XLogP6.61
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine?
The IUPAC name of N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine (CID 145012068) is N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine.
What is the SMILES notation for N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine?
The canonical SMILES for N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine is CCCCCC(/C=C/N1CCCC1C1CCC(C(F)(F)F)CC1)NCNC(C)CCC.
What is the InChIKey of N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine?
The InChIKey is NNKAPWXJHJRVEL-FBMGVBCBSA-N. The full InChI is InChI=1S/C25H46F3N3/c1-4-6-7-10-23(30-19-29-20(3)9-5-2)16-18-31-17-8-11-24(31)21-12-14-22(15-13-21)25(26,27)28/h16,18,20-24,29-30H,4-15,17,19H2,1-3H3/b18-16+.
What are the key properties of N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine?
N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine has a molecular weight of 445.66 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-2-yl-N'-[(E)-1-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]oct-1-en-3-yl]methanediamine is sourced from PubChem (CID 145012068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).