(3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine

C28H44F3N3 — CID 155072722

IUPAC(3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine
SMILESC=C(C)/C(=C\C=C(/C)N1CCC(C2CCN(C(=C)C(C(C)C)C(F)(F)F)CC2)CC1)C(=C)NC
InChIInChI=1S/C28H44F3N3/c1-19(2)26(22(6)32-8)10-9-21(5)33-15-11-24(12-16-33)25-13-17-34(18-14-25)23(7)27(20(3)4)28(29,30)31/h9-10,20,24-25,27,32H,1,6-7,11-18H2,2-5,8H3/b21-9+,26-10+
InChIKeyKKSXLTAADUHXAO-VIPMFETRSA-N
MW479.68 g/mol
LogP6.90
Rot. Bonds9

About (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine

(3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine (PubChem CID 155072722) has the molecular formula C28H44F3N3 and a molecular weight of 479.68 g/mol. Its IUPAC name is (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine
PubChem CID155072722
Molecular FormulaC28H44F3N3
Molecular Weight479.68 g/mol
Exact Mass479.35
IUPAC Name(3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine
SMILESC=C(C)/C(=C\C=C(/C)N1CCC(C2CCN(C(=C)C(C(C)C)C(F)(F)F)CC2)CC1)C(=C)NC
InChIInChI=1S/C28H44F3N3/c1-19(2)26(22(6)32-8)10-9-21(5)33-15-11-24(12-16-33)25-13-17-34(18-14-25)23(7)27(20(3)4)28(29,30)31/h9-10,20,24-25,27,32H,1,6-7,11-18H2,2-5,8H3/b21-9+,26-10+
InChIKeyKKSXLTAADUHXAO-VIPMFETRSA-N
XLogP6.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine?
The IUPAC name of (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine (CID 155072722) is (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine is C=C(C)/C(=C\C=C(/C)N1CCC(C2CCN(C(=C)C(C(C)C)C(F)(F)F)CC2)CC1)C(=C)NC.
What is the InChIKey of (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine?
The InChIKey is KKSXLTAADUHXAO-VIPMFETRSA-N. The full InChI is InChI=1S/C28H44F3N3/c1-19(2)26(22(6)32-8)10-9-21(5)33-15-11-24(12-16-33)25-13-17-34(18-14-25)23(7)27(20(3)4)28(29,30)31/h9-10,20,24-25,27,32H,1,6-7,11-18H2,2-5,8H3/b21-9+,26-10+.
What are the key properties of (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine?
(3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine has a molecular weight of 479.68 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-methyl-6-[4-[1-[4-methyl-3-(trifluoromethyl)pent-1-en-2-yl]piperidin-4-yl]piperidin-1-yl]-3-prop-1-en-2-ylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 155072722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).