5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen

C30H35Cl3N6O3 — CID 159550892

IUPAC5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen
SMILESCC1CN(c2ncc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2Cl)CCN1C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.[H][H]
InChIInChI=1S/C30H33Cl3N6O3.H2/c1-20-18-37(29-28(33)15-23(17-34-29)30(40)35-16-22-4-7-26(31)27(32)14-22)12-13-38(20)24-8-10-36(11-9-24)19-21-2-5-25(6-3-21)39(41)42;/h2-7,14-15,17,20,24H,8-13,16,18-19H2,1H3,(H,35,40);1H
InChIKeyNOTKPPINEXCMAI-UHFFFAOYSA-N
MW634.01 g/mol
LogP6.30
Rot. Bonds8

About 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen

5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 159550892) has the molecular formula C30H35Cl3N6O3 and a molecular weight of 634.01 g/mol. Its IUPAC name is 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen
PubChem CID159550892
Molecular FormulaC30H35Cl3N6O3
Molecular Weight634.01 g/mol
Exact Mass632.18
IUPAC Name5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen
SMILESCC1CN(c2ncc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2Cl)CCN1C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.[H][H]
InChIInChI=1S/C30H33Cl3N6O3.H2/c1-20-18-37(29-28(33)15-23(17-34-29)30(40)35-16-22-4-7-26(31)27(32)14-22)12-13-38(20)24-8-10-36(11-9-24)19-21-2-5-25(6-3-21)39(41)42;/h2-7,14-15,17,20,24H,8-13,16,18-19H2,1H3,(H,35,40);1H
InChIKeyNOTKPPINEXCMAI-UHFFFAOYSA-N
XLogP6.30
TPSA94.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.01
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen (CID 159550892) is 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen is CC1CN(c2ncc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2Cl)CCN1C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.[H][H].
What is the InChIKey of 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is NOTKPPINEXCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl3N6O3.H2/c1-20-18-37(29-28(33)15-23(17-34-29)30(40)35-16-22-4-7-26(31)27(32)14-22)12-13-38(20)24-8-10-36(11-9-24)19-21-2-5-25(6-3-21)39(41)42;/h2-7,14-15,17,20,24H,8-13,16,18-19H2,1H3,(H,35,40);1H.
What are the key properties of 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen?
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 634.01 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 159550892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).