4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride

C48H53Cl5N8O2 — CID 161187793

IUPAC4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride
SMILESC[C@@H](CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)NC(=O)C1CC1.C[C@H](N)CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.O=C(Cl)C1CC1
InChIInChI=1S/C24H26Cl2N4O.C20H22Cl2N4.C4H5ClO/c1-16(28-24(31)19-3-4-19)14-29-10-11-30(22-9-2-17(13-27)12-21(22)26)23(15-29)18-5-7-20(25)8-6-18;1-14(24)12-25-8-9-26(19-7-2-15(11-23)10-18(19)22)20(13-25)16-3-5-17(21)6-4-16;5-4(6)3-1-2-3/h2,5-9,12,16,19,23H,3-4,10-11,14-15H2,1H3,(H,28,31);2-7,10,14,20H,8-9,12-13,24H2,1H3;3H,1-2H2/t16-,23-;14-,20-;/m00./s1
InChIKeyUTHWJIYNUMPZNS-GVOZYDNRSA-N
MW951.27 g/mol
LogP9.88
Rot. Bonds11

About 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride

4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride (PubChem CID 161187793) has the molecular formula C48H53Cl5N8O2 and a molecular weight of 951.27 g/mol. Its IUPAC name is 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride.

Molecular Properties

Compound Name4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride
PubChem CID161187793
Molecular FormulaC48H53Cl5N8O2
Molecular Weight951.27 g/mol
Exact Mass948.27
IUPAC Name4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride
SMILESC[C@@H](CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)NC(=O)C1CC1.C[C@H](N)CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.O=C(Cl)C1CC1
InChIInChI=1S/C24H26Cl2N4O.C20H22Cl2N4.C4H5ClO/c1-16(28-24(31)19-3-4-19)14-29-10-11-30(22-9-2-17(13-27)12-21(22)26)23(15-29)18-5-7-20(25)8-6-18;1-14(24)12-25-8-9-26(19-7-2-15(11-23)10-18(19)22)20(13-25)16-3-5-17(21)6-4-16;5-4(6)3-1-2-3/h2,5-9,12,16,19,23H,3-4,10-11,14-15H2,1H3,(H,28,31);2-7,10,14,20H,8-9,12-13,24H2,1H3;3H,1-2H2/t16-,23-;14-,20-;/m00./s1
InChIKeyUTHWJIYNUMPZNS-GVOZYDNRSA-N
XLogP9.88
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.27
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride?
The IUPAC name of 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride (CID 161187793) is 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride.
What is the SMILES notation for 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride?
The canonical SMILES for 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride is C[C@@H](CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)NC(=O)C1CC1.C[C@H](N)CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.O=C(Cl)C1CC1.
What is the InChIKey of 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride?
The InChIKey is UTHWJIYNUMPZNS-GVOZYDNRSA-N. The full InChI is InChI=1S/C24H26Cl2N4O.C20H22Cl2N4.C4H5ClO/c1-16(28-24(31)19-3-4-19)14-29-10-11-30(22-9-2-17(13-27)12-21(22)26)23(15-29)18-5-7-20(25)8-6-18;1-14(24)12-25-8-9-26(19-7-2-15(11-23)10-18(19)22)20(13-25)16-3-5-17(21)6-4-16;5-4(6)3-1-2-3/h2,5-9,12,16,19,23H,3-4,10-11,14-15H2,1H3,(H,28,31);2-7,10,14,20H,8-9,12-13,24H2,1H3;3H,1-2H2/t16-,23-;14-,20-;/m00./s1.
What are the key properties of 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride?
4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride has a molecular weight of 951.27 g/mol, XLogP of 9.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[(2S)-2-aminopropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile;N-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]propan-2-yl]cyclopropanecarboxamide;cyclopropanecarbonyl chloride is sourced from PubChem (CID 161187793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).