1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine

C40H46Cl2F3N7O4 — CID 68859432

IUPAC1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ccc([N+](=O)[O-])c(C)n3)N(c3ncccc3C(F)(F)F)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1Cl
InChIInChI=1S/C40H46Cl2F3N7O4/c1-4-55-36-23-28(8-10-33(36)41)25-48-19-14-30(15-20-48)50(38-13-12-35(52(53)54)27(3)47-38)51(39-32(40(43,44)45)7-6-18-46-39)31-16-21-49(22-17-31)26-29-9-11-34(42)37(24-29)56-5-2/h6-13,18,23-24,30-31H,4-5,14-17,19-22,25-26H2,1-3H3
InChIKeyQYZSSOIRVQDXBZ-UHFFFAOYSA-N
MW816.75 g/mol
LogP9.37
Rot. Bonds14

About 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine

1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine (PubChem CID 68859432) has the molecular formula C40H46Cl2F3N7O4 and a molecular weight of 816.75 g/mol. Its IUPAC name is 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine.

Molecular Properties

Compound Name1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine
PubChem CID68859432
Molecular FormulaC40H46Cl2F3N7O4
Molecular Weight816.75 g/mol
Exact Mass815.29
IUPAC Name1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ccc([N+](=O)[O-])c(C)n3)N(c3ncccc3C(F)(F)F)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1Cl
InChIInChI=1S/C40H46Cl2F3N7O4/c1-4-55-36-23-28(8-10-33(36)41)25-48-19-14-30(15-20-48)50(38-13-12-35(52(53)54)27(3)47-38)51(39-32(40(43,44)45)7-6-18-46-39)31-16-21-49(22-17-31)26-29-9-11-34(42)37(24-29)56-5-2/h6-13,18,23-24,30-31H,4-5,14-17,19-22,25-26H2,1-3H3
InChIKeyQYZSSOIRVQDXBZ-UHFFFAOYSA-N
XLogP9.37
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.75
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine?
The IUPAC name of 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine (CID 68859432) is 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine.
What is the SMILES notation for 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine?
The canonical SMILES for 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine is CCOc1cc(CN2CCC(N(c3ccc([N+](=O)[O-])c(C)n3)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-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine?
The InChIKey is QYZSSOIRVQDXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2F3N7O4/c1-4-55-36-23-28(8-10-33(36)41)25-48-19-14-30(15-20-48)50(38-13-12-35(52(53)54)27(3)47-38)51(39-32(40(43,44)45)7-6-18-46-39)31-16-21-49(22-17-31)26-29-9-11-34(42)37(24-29)56-5-2/h6-13,18,23-24,30-31H,4-5,14-17,19-22,25-26H2,1-3H3.
What are the key properties of 1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine?
1,2-bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine has a molecular weight of 816.75 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 10 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-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine is sourced from PubChem (CID 68859432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).