N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide

C25H23Cl3N2O2 — CID 69372636

IUPACN-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide
SMILESO=C(NC1CC(CO)N(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl3N2O2/c26-19-7-1-16(2-8-19)24(17-3-9-20(27)10-4-17)30-14-22(13-23(30)15-31)29-25(32)18-5-11-21(28)12-6-18/h1-12,22-24,31H,13-15H2,(H,29,32)
InChIKeyLSWBJRDCUCGBTN-UHFFFAOYSA-N
MW489.83 g/mol
LogP5.60
Rot. Bonds6

About N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide

N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide (PubChem CID 69372636) has the molecular formula C25H23Cl3N2O2 and a molecular weight of 489.83 g/mol. Its IUPAC name is N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide
PubChem CID69372636
Molecular FormulaC25H23Cl3N2O2
Molecular Weight489.83 g/mol
Exact Mass488.08
IUPAC NameN-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide
SMILESO=C(NC1CC(CO)N(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl3N2O2/c26-19-7-1-16(2-8-19)24(17-3-9-20(27)10-4-17)30-14-22(13-23(30)15-31)29-25(32)18-5-11-21(28)12-6-18/h1-12,22-24,31H,13-15H2,(H,29,32)
InChIKeyLSWBJRDCUCGBTN-UHFFFAOYSA-N
XLogP5.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.83
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide
CID 97039827
N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-phenoxybenzamide
CID 50968700
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
4-chloro-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32542302
4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
N-(2-aminocyclopropyl)-4-chlorobenzamide
CID 43593825
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-chlorobenzamide
CID 155506929
N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89236492
N-(4-aminocyclohexyl)-4-chlorobenzamide;hydrochloride
CID 86277368
4-chloro-N-[(1R,5R,6S)-3-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide (CID 69372636) is N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide is O=C(NC1CC(CO)N(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide?
The InChIKey is LSWBJRDCUCGBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N2O2/c26-19-7-1-16(2-8-19)24(17-3-9-20(27)10-4-17)30-14-22(13-23(30)15-31)29-25(32)18-5-11-21(28)12-6-18/h1-12,22-24,31H,13-15H2,(H,29,32).
What are the key properties of N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide?
N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide has a molecular weight of 489.83 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[bis(4-chlorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorobenzamide is sourced from PubChem (CID 69372636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).