5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide

C23H26ClN3O2 — CID 1066243

IUPAC5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
SMILESO=C(NC1CC1)c1cc(NC(=O)[C@@H](Cl)c2ccccc2)ccc1N1CCCCC1
InChIInChI=1S/C23H26ClN3O2/c24-21(16-7-3-1-4-8-16)23(29)26-18-11-12-20(27-13-5-2-6-14-27)19(15-18)22(28)25-17-9-10-17/h1,3-4,7-8,11-12,15,17,21H,2,5-6,9-10,13-14H2,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeySPRDEMBVDIHKMZ-NRFANRHFSA-N
MW411.93 g/mol
LogP4.49
Rot. Bonds6

About 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide

5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide (PubChem CID 1066243) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
PubChem CID1066243
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
SMILESO=C(NC1CC1)c1cc(NC(=O)[C@@H](Cl)c2ccccc2)ccc1N1CCCCC1
InChIInChI=1S/C23H26ClN3O2/c24-21(16-7-3-1-4-8-16)23(29)26-18-11-12-20(27-13-5-2-6-14-27)19(15-18)22(28)25-17-9-10-17/h1,3-4,7-8,11-12,15,17,21H,2,5-6,9-10,13-14H2,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeySPRDEMBVDIHKMZ-NRFANRHFSA-N
XLogP4.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.49
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-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4612240
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755847
5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064488
5-[(2-chloro-2-phenylacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 5158041
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide
CID 4239888
5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 1066282
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide
CID 1065599
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide (CID 1066243) is 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide is O=C(NC1CC1)c1cc(NC(=O)[C@@H](Cl)c2ccccc2)ccc1N1CCCCC1.
What is the InChIKey of 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide?
The InChIKey is SPRDEMBVDIHKMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c24-21(16-7-3-1-4-8-16)23(29)26-18-11-12-20(27-13-5-2-6-14-27)19(15-18)22(28)25-17-9-10-17/h1,3-4,7-8,11-12,15,17,21H,2,5-6,9-10,13-14H2,(H,25,28)(H,26,29)/t21-/m0/s1.
What are the key properties of 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide?
5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide has a molecular weight of 411.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 1066243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).