5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide

C36H37Cl2N5O — CID 44534591

IUPAC5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide
SMILESO=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(-c2ccccc2Cl)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C36H37Cl2N5O/c37-26-6-5-7-28(20-26)43-35(30-9-1-3-10-32(30)38)21-34(41-43)36(44)40-27-14-12-24(13-15-27)23-42-18-16-25(17-19-42)31-22-39-33-11-4-2-8-29(31)33/h1-11,20-22,24-25,27,39H,12-19,23H2,(H,40,44)
InChIKeyZRLZKVGPSWDMSC-UHFFFAOYSA-N
MW626.63 g/mol
LogP8.50
Rot. Bonds7

About 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide

5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide (PubChem CID 44534591) has the molecular formula C36H37Cl2N5O and a molecular weight of 626.63 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide
PubChem CID44534591
Molecular FormulaC36H37Cl2N5O
Molecular Weight626.63 g/mol
Exact Mass625.24
IUPAC Name5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide
SMILESO=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(-c2ccccc2Cl)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C36H37Cl2N5O/c37-26-6-5-7-28(20-26)43-35(30-9-1-3-10-32(30)38)21-34(41-43)36(44)40-27-14-12-24(13-15-27)23-42-18-16-25(17-19-42)31-22-39-33-11-4-2-8-29(31)33/h1-11,20-22,24-25,27,39H,12-19,23H2,(H,40,44)
InChIKeyZRLZKVGPSWDMSC-UHFFFAOYSA-N
XLogP8.50
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide (CID 44534591) is 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide is O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(-c2ccccc2Cl)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide?
The InChIKey is ZRLZKVGPSWDMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N5O/c37-26-6-5-7-28(20-26)43-35(30-9-1-3-10-32(30)38)21-34(41-43)36(44)40-27-14-12-24(13-15-27)23-42-18-16-25(17-19-42)31-22-39-33-11-4-2-8-29(31)33/h1-11,20-22,24-25,27,39H,12-19,23H2,(H,40,44).
What are the key properties of 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide?
5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide has a molecular weight of 626.63 g/mol, XLogP of 8.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide is sourced from PubChem (CID 44534591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).