1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine

C29H43F2N3 — CID 143279917

IUPAC1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine
SMILESC=C(F)/C=C(F)\C=C/C(C)CN1CCC(N2CCN(C(=C)/C(C)=C\C(=C/C)C(=C)C)CC2)CC1
InChIInChI=1S/C29H43F2N3/c1-8-27(22(2)3)19-24(5)26(7)33-15-17-34(18-16-33)29-11-13-32(14-12-29)21-23(4)9-10-28(31)20-25(6)30/h8-10,19-20,23,29H,2,6-7,11-18,21H2,1,3-5H3/b10-9-,24-19-,27-8+,28-20+
InChIKeyNCIKUHAJOJVWEO-NWUFFWBMSA-N
MW471.68 g/mol
LogP6.58
Rot. Bonds10

About 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine

1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine (PubChem CID 143279917) has the molecular formula C29H43F2N3 and a molecular weight of 471.68 g/mol. Its IUPAC name is 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine
PubChem CID143279917
Molecular FormulaC29H43F2N3
Molecular Weight471.68 g/mol
Exact Mass471.34
IUPAC Name1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine
SMILESC=C(F)/C=C(F)\C=C/C(C)CN1CCC(N2CCN(C(=C)/C(C)=C\C(=C/C)C(=C)C)CC2)CC1
InChIInChI=1S/C29H43F2N3/c1-8-27(22(2)3)19-24(5)26(7)33-15-17-34(18-16-33)29-11-13-32(14-12-29)21-23(4)9-10-28(31)20-25(6)30/h8-10,19-20,23,29H,2,6-7,11-18,21H2,1,3-5H3/b10-9-,24-19-,27-8+,28-20+
InChIKeyNCIKUHAJOJVWEO-NWUFFWBMSA-N
XLogP6.58
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 56.58
H-Bond Donors ≤ 50
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 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine?
The IUPAC name of 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine (CID 143279917) is 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine.
What is the SMILES notation for 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine?
The canonical SMILES for 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine is C=C(F)/C=C(F)\C=C/C(C)CN1CCC(N2CCN(C(=C)/C(C)=C\C(=C/C)C(=C)C)CC2)CC1.
What is the InChIKey of 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine?
The InChIKey is NCIKUHAJOJVWEO-NWUFFWBMSA-N. The full InChI is InChI=1S/C29H43F2N3/c1-8-27(22(2)3)19-24(5)26(7)33-15-17-34(18-16-33)29-11-13-32(14-12-29)21-23(4)9-10-28(31)20-25(6)30/h8-10,19-20,23,29H,2,6-7,11-18,21H2,1,3-5H3/b10-9-,24-19-,27-8+,28-20+.
What are the key properties of 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine?
1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine has a molecular weight of 471.68 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine is sourced from PubChem (CID 143279917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).