N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide

C26H30ClN3O — CID 71709557

IUPACN-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide
SMILESO=C(CC(Cn1cccc1)c1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30ClN3O/c27-24-10-8-22(9-11-24)23(20-29-14-4-5-15-29)18-26(31)28-25-12-16-30(17-13-25)19-21-6-2-1-3-7-21/h1-11,14-15,23,25H,12-13,16-20H2,(H,28,31)
InChIKeyPMSKJKHKJAAQLS-UHFFFAOYSA-N
MW436.00 g/mol
LogP5.10
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide

N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide (PubChem CID 71709557) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide
PubChem CID71709557
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide
SMILESO=C(CC(Cn1cccc1)c1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30ClN3O/c27-24-10-8-22(9-11-24)23(20-29-14-4-5-15-29)18-26(31)28-25-12-16-30(17-13-25)19-21-6-2-1-3-7-21/h1-11,14-15,23,25H,12-13,16-20H2,(H,28,31)
InChIKeyPMSKJKHKJAAQLS-UHFFFAOYSA-N
XLogP5.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyrrol-1-ylbutanamide
CID 97263847
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanamide
CID 71709425
3-(4-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(tetrazol-1-yl)butanamide
CID 71707100
N-(1-benzylpiperidin-4-yl)-2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8639280
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867
N-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 26691346
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
(2R)-N-(1-benzylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 118541642
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide
CID 2814922
N-[4-[(1-benzylpiperidin-4-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27673315
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide (CID 71709557) is N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide is O=C(CC(Cn1cccc1)c1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide?
The InChIKey is PMSKJKHKJAAQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O/c27-24-10-8-22(9-11-24)23(20-29-14-4-5-15-29)18-26(31)28-25-12-16-30(17-13-25)19-21-6-2-1-3-7-21/h1-11,14-15,23,25H,12-13,16-20H2,(H,28,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide?
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide has a molecular weight of 436.00 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide is sourced from PubChem (CID 71709557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).