1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine

C40H44Cl2F6N6O2 — CID 87603596

IUPAC1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ccc(C(F)(F)F)cn3)N(c3ncccc3C(F)(F)F)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1Cl
InChIInChI=1S/C40H44Cl2F6N6O2/c1-3-55-35-22-27(7-10-33(35)41)25-51-18-13-30(14-19-51)53(37-12-9-29(24-50-37)39(43,44)45)54(38-32(40(46,47)48)6-5-17-49-38)31-15-20-52(21-16-31)26-28-8-11-34(42)36(23-28)56-4-2/h5-12,17,22-24,30-31H,3-4,13-16,18-21,25-26H2,1-2H3
InChIKeyHNZGQUKULSHUMO-UHFFFAOYSA-N
MW825.73 g/mol
LogP10.18
Rot. Bonds13

About 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine

1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine (PubChem CID 87603596) has the molecular formula C40H44Cl2F6N6O2 and a molecular weight of 825.73 g/mol. Its IUPAC name is 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine.

Molecular Properties

Compound Name1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine
PubChem CID87603596
Molecular FormulaC40H44Cl2F6N6O2
Molecular Weight825.73 g/mol
Exact Mass824.28
IUPAC Name1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ccc(C(F)(F)F)cn3)N(c3ncccc3C(F)(F)F)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1Cl
InChIInChI=1S/C40H44Cl2F6N6O2/c1-3-55-35-22-27(7-10-33(35)41)25-51-18-13-30(14-19-51)53(37-12-9-29(24-50-37)39(43,44)45)54(38-32(40(46,47)48)6-5-17-49-38)31-15-20-52(21-16-31)26-28-8-11-34(42)36(23-28)56-4-2/h5-12,17,22-24,30-31H,3-4,13-16,18-21,25-26H2,1-2H3
InChIKeyHNZGQUKULSHUMO-UHFFFAOYSA-N
XLogP10.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.73
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine?
The IUPAC name of 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine (CID 87603596) is 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine.
What is the SMILES notation for 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine?
The canonical SMILES for 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine is CCOc1cc(CN2CCC(N(c3ccc(C(F)(F)F)cn3)N(c3ncccc3C(F)(F)F)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1Cl.
What is the InChIKey of 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine?
The InChIKey is HNZGQUKULSHUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2F6N6O2/c1-3-55-35-22-27(7-10-33(35)41)25-51-18-13-30(14-19-51)53(37-12-9-29(24-50-37)39(43,44)45)54(38-32(40(46,47)48)6-5-17-49-38)31-15-20-52(21-16-31)26-28-8-11-34(42)36(23-28)56-4-2/h5-12,17,22-24,30-31H,3-4,13-16,18-21,25-26H2,1-2H3.
What are the key properties of 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine?
1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine has a molecular weight of 825.73 g/mol, XLogP of 10.18, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]-2-[5-(trifluoromethyl)-2-pyridinyl]hydrazine is sourced from PubChem (CID 87603596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).