2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride

C28H31Cl6N3O2 — CID 18964211

IUPAC2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(CCN1CCC(O)(Cc2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl4N3O2.2ClH/c29-21-5-6-23(25(31)16-21)27(36)34-18-20(19-4-7-24(30)26(32)15-19)8-12-35-13-9-28(37,10-14-35)17-22-3-1-2-11-33-22;;/h1-7,11,15-16,20,37H,8-10,12-14,17-18H2,(H,34,36);2*1H
InChIKeyMVRDNUSHNOLGLB-UHFFFAOYSA-N
MW654.29 g/mol
LogP7.51
Rot. Bonds9

About 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride

2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride (PubChem CID 18964211) has the molecular formula C28H31Cl6N3O2 and a molecular weight of 654.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride
PubChem CID18964211
Molecular FormulaC28H31Cl6N3O2
Molecular Weight654.29 g/mol
Exact Mass651.05
IUPAC Name2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(CCN1CCC(O)(Cc2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl4N3O2.2ClH/c29-21-5-6-23(25(31)16-21)27(36)34-18-20(19-4-7-24(30)26(32)15-19)8-12-35-13-9-28(37,10-14-35)17-22-3-1-2-11-33-22;;/h1-7,11,15-16,20,37H,8-10,12-14,17-18H2,(H,34,36);2*1H
InChIKeyMVRDNUSHNOLGLB-UHFFFAOYSA-N
XLogP7.51
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.29
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride?
The IUPAC name of 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride (CID 18964211) is 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride.
What is the SMILES notation for 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride?
The canonical SMILES for 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride is Cl.Cl.O=C(NCC(CCN1CCC(O)(Cc2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride?
The InChIKey is MVRDNUSHNOLGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl4N3O2.2ClH/c29-21-5-6-23(25(31)16-21)27(36)34-18-20(19-4-7-24(30)26(32)15-19)8-12-35-13-9-28(37,10-14-35)17-22-3-1-2-11-33-22;;/h1-7,11,15-16,20,37H,8-10,12-14,17-18H2,(H,34,36);2*1H.
What are the key properties of 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride?
2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride has a molecular weight of 654.29 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(3,4-dichlorophenyl)-4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]butyl]benzamide;dihydrochloride is sourced from PubChem (CID 18964211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).