5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide

C25H30ClN3O2 — CID 42752807

IUPAC5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NC1CCCCC1)c1cc(NC(=O)C(Cl)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C25H30ClN3O2/c26-23(18-9-3-1-4-10-18)25(31)28-20-13-14-22(29-15-7-8-16-29)21(17-20)24(30)27-19-11-5-2-6-12-19/h1,3-4,9-10,13-14,17,19,23H,2,5-8,11-12,15-16H2,(H,27,30)(H,28,31)
InChIKeyACGSSZALLQLFJI-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.27
Rot. Bonds6

About 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide

5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 42752807) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
PubChem CID42752807
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NC1CCCCC1)c1cc(NC(=O)C(Cl)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C25H30ClN3O2/c26-23(18-9-3-1-4-10-18)25(31)28-20-13-14-22(29-15-7-8-16-29)21(17-20)24(30)27-19-11-5-2-6-12-19/h1,3-4,9-10,13-14,17,19,23H,2,5-8,11-12,15-16H2,(H,27,30)(H,28,31)
InChIKeyACGSSZALLQLFJI-UHFFFAOYSA-N
XLogP5.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
CID 1066243
5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064488
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4612240
5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755847
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide
CID 4239888
5-[(2-chloro-2-phenylacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 5158041
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
CID 42659859
5-[(4-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064480
5-[(3-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42659848
5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 1066282

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide (CID 42752807) is 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide is O=C(NC1CCCCC1)c1cc(NC(=O)C(Cl)c2ccccc2)ccc1N1CCCC1.
What is the InChIKey of 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ACGSSZALLQLFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c26-23(18-9-3-1-4-10-18)25(31)28-20-13-14-22(29-15-7-8-16-29)21(17-20)24(30)27-19-11-5-2-6-12-19/h1,3-4,9-10,13-14,17,19,23H,2,5-8,11-12,15-16H2,(H,27,30)(H,28,31).
What are the key properties of 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 439.99 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42752807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).