N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide

C28H31ClFN3O3 — CID 22386956

IUPACN-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide
SMILESO=C(Nc1ccccc1OCC(O)CN(Cc1ccc(F)c(Cl)c1)C1CCNCC1)c1ccccc1
InChIInChI=1S/C28H31ClFN3O3/c29-24-16-20(10-11-25(24)30)17-33(22-12-14-31-15-13-22)18-23(34)19-36-27-9-5-4-8-26(27)32-28(35)21-6-2-1-3-7-21/h1-11,16,22-23,31,34H,12-15,17-19H2,(H,32,35)
InChIKeyLEDADDNVMIHOGC-UHFFFAOYSA-N
MW512.03 g/mol
LogP4.73
Rot. Bonds10

About N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide

N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide (PubChem CID 22386956) has the molecular formula C28H31ClFN3O3 and a molecular weight of 512.03 g/mol. Its IUPAC name is N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide
PubChem CID22386956
Molecular FormulaC28H31ClFN3O3
Molecular Weight512.03 g/mol
Exact Mass511.20
IUPAC NameN-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide
SMILESO=C(Nc1ccccc1OCC(O)CN(Cc1ccc(F)c(Cl)c1)C1CCNCC1)c1ccccc1
InChIInChI=1S/C28H31ClFN3O3/c29-24-16-20(10-11-25(24)30)17-33(22-12-14-31-15-13-22)18-23(34)19-36-27-9-5-4-8-26(27)32-28(35)21-6-2-1-3-7-21/h1-11,16,22-23,31,34H,12-15,17-19H2,(H,32,35)
InChIKeyLEDADDNVMIHOGC-UHFFFAOYSA-N
XLogP4.73
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide?
The IUPAC name of N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide (CID 22386956) is N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide.
What is the SMILES notation for N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide?
The canonical SMILES for N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide is O=C(Nc1ccccc1OCC(O)CN(Cc1ccc(F)c(Cl)c1)C1CCNCC1)c1ccccc1.
What is the InChIKey of N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide?
The InChIKey is LEDADDNVMIHOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O3/c29-24-16-20(10-11-25(24)30)17-33(22-12-14-31-15-13-22)18-23(34)19-36-27-9-5-4-8-26(27)32-28(35)21-6-2-1-3-7-21/h1-11,16,22-23,31,34H,12-15,17-19H2,(H,32,35).
What are the key properties of N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide?
N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide has a molecular weight of 512.03 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3-chloro-4-fluorophenyl)methyl-piperidin-4-ylamino]-2-hydroxypropoxy]phenyl]benzamide is sourced from PubChem (CID 22386956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).