5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine

C23H23Cl2N3O2 — CID 70605419

IUPAC5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine
SMILESC1CNCCN1.O=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C19H13Cl2NO2.C4H10N2/c20-15-6-1-12(2-7-15)18(13-3-8-16(21)9-4-13)14-5-10-17(19(23)24)22-11-14;1-2-6-4-3-5-1/h1-11,18H,(H,23,24);5-6H,1-4H2
InChIKeyHRXUWFKSXOZWIH-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.45
Rot. Bonds4

About 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine

5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine (PubChem CID 70605419) has the molecular formula C23H23Cl2N3O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine.

Molecular Properties

Compound Name5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine
PubChem CID70605419
Molecular FormulaC23H23Cl2N3O2
Molecular Weight444.36 g/mol
Exact Mass443.12
IUPAC Name5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine
SMILESC1CNCCN1.O=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C19H13Cl2NO2.C4H10N2/c20-15-6-1-12(2-7-15)18(13-3-8-16(21)9-4-13)14-5-10-17(19(23)24)22-11-14;1-2-6-4-3-5-1/h1-11,18H,(H,23,24);5-6H,1-4H2
InChIKeyHRXUWFKSXOZWIH-UHFFFAOYSA-N
XLogP4.45
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid
CID 11299678
3-{3-[(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino]phenyl}isonicotinic Acid
CID 11575154
6-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-2-carboxylic acid
CID 11718543
4-(3,4-Dichlorophenyl)picolinic acid
CID 23445016
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 57889158
3-[(4-Tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylic acid
CID 162643753
4-[2-[(7-Chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid
CID 162658929
5-[6-Amino-5-(4-chlorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid
CID 162677159
2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid
CID 56968469
4-(4-Chlorophenyl)-1H-pyrrole-2-carboxylic acid
CID 12897099
Chlorpheniramine maleate; ibuprofen; pseudoephedrine hydrochloride
CID 9809664
Chlorpheniramine maleate; pseudoephedrine hydrochloride
CID 9830004

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine?
The IUPAC name of 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine (CID 70605419) is 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine.
What is the SMILES notation for 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine?
The canonical SMILES for 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine is C1CNCCN1.O=C(O)c1ccc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine?
The InChIKey is HRXUWFKSXOZWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO2.C4H10N2/c20-15-6-1-12(2-7-15)18(13-3-8-16(21)9-4-13)14-5-10-17(19(23)24)22-11-14;1-2-6-4-3-5-1/h1-11,18H,(H,23,24);5-6H,1-4H2.
What are the key properties of 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine?
5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine has a molecular weight of 444.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-chlorophenyl)methyl]pyridine-2-carboxylic acid;piperazine is sourced from PubChem (CID 70605419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).