4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

C31H36N4O2 — CID 67537013

IUPAC4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESNC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H36N4O2/c32-29(24-13-15-25(16-14-24)30(36)34-26-17-19-33-20-18-26)27-12-7-21-35(27)31(37)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1,3-4,8-9,13-20,23,27-29H,2,5-7,10-12,21,32H2,(H,33,34,36)
InChIKeyQGTRHZWUEKEQKO-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.69
Rot. Bonds7

About 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 67537013) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
PubChem CID67537013
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESNC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H36N4O2/c32-29(24-13-15-25(16-14-24)30(36)34-26-17-19-33-20-18-26)27-12-7-21-35(27)31(37)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1,3-4,8-9,13-20,23,27-29H,2,5-7,10-12,21,32H2,(H,33,34,36)
InChIKeyQGTRHZWUEKEQKO-UHFFFAOYSA-N
XLogP5.69
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67535709
4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537559
4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67536728
4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537341
4-[amino-[1-[2-(2,3-difluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537184
4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67538695
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 71220544
4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67538294
4-[1-amino-2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-N-pyridin-4-ylbenzamide
CID 15982627
4-[1-amino-3-(cyclohexylamino)-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67538066
4-[amino-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 59419418

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 67537013) is 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is NC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C(c1ccccc1)C1CCCCC1.
What is the InChIKey of 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The InChIKey is QGTRHZWUEKEQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c32-29(24-13-15-25(16-14-24)30(36)34-26-17-19-33-20-18-26)27-12-7-21-35(27)31(37)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1,3-4,8-9,13-20,23,27-29H,2,5-7,10-12,21,32H2,(H,33,34,36).
What are the key properties of 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 496.66 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67537013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).