N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate

C95H98Cl5N9O14 — CID 161029101

IUPACN-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.COC(=O)C1=CC=CC1.COC(=O)c1cccn1Cc1ccc(Cl)cc1.O=C(NCc1ccccc1)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.O=C(O)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.O=C(O)c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O2.C20H23ClN2O3.C18H19ClN2O3.C13H12ClNO2.C12H10ClNO2.C7H8O2/c26-22-10-8-20(9-11-22)18-29-14-4-7-23(29)25(31)28-15-12-21(13-16-28)24(30)27-17-19-5-2-1-3-6-19;1-2-26-20(25)16-9-12-22(13-10-16)19(24)18-4-3-11-23(18)14-15-5-7-17(21)8-6-15;19-15-5-3-13(4-6-15)12-21-9-1-2-16(21)17(22)20-10-7-14(8-11-20)18(23)24;1-17-13(16)12-3-2-8-15(12)9-10-4-6-11(14)7-5-10;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-9-7(8)6-4-2-3-5-6/h1-11,14,21H,12-13,15-18H2,(H,27,30);3-8,11,16H,2,9-10,12-14H2,1H3;1-6,9,14H,7-8,10-12H2,(H,23,24);2-8H,9H2,1H3;1-7H,8H2,(H,15,16);2-4H,5H2,1H3
InChIKeyTZJGNCBTOUEKDZ-UHFFFAOYSA-N
MW1767.14 g/mol
LogP18.00
Rot. Bonds22

About N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate

N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate (PubChem CID 161029101) has the molecular formula C95H98Cl5N9O14 and a molecular weight of 1767.14 g/mol. Its IUPAC name is N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound NameN-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate
PubChem CID161029101
Molecular FormulaC95H98Cl5N9O14
Molecular Weight1767.14 g/mol
Exact Mass1763.57
IUPAC NameN-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.COC(=O)C1=CC=CC1.COC(=O)c1cccn1Cc1ccc(Cl)cc1.O=C(NCc1ccccc1)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.O=C(O)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.O=C(O)c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O2.C20H23ClN2O3.C18H19ClN2O3.C13H12ClNO2.C12H10ClNO2.C7H8O2/c26-22-10-8-20(9-11-22)18-29-14-4-7-23(29)25(31)28-15-12-21(13-16-28)24(30)27-17-19-5-2-1-3-6-19;1-2-26-20(25)16-9-12-22(13-10-16)19(24)18-4-3-11-23(18)14-15-5-7-17(21)8-6-15;19-15-5-3-13(4-6-15)12-21-9-1-2-16(21)17(22)20-10-7-14(8-11-20)18(23)24;1-17-13(16)12-3-2-8-15(12)9-10-4-6-11(14)7-5-10;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-9-7(8)6-4-2-3-5-6/h1-11,14,21H,12-13,15-18H2,(H,27,30);3-8,11,16H,2,9-10,12-14H2,1H3;1-6,9,14H,7-8,10-12H2,(H,23,24);2-8H,9H2,1H3;1-7H,8H2,(H,15,16);2-4H,5H2,1H3
InChIKeyTZJGNCBTOUEKDZ-UHFFFAOYSA-N
XLogP18.00
TPSA268.18 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.14
LogP ≤ 518.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate (CID 161029101) is N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.COC(=O)C1=CC=CC1.COC(=O)c1cccn1Cc1ccc(Cl)cc1.O=C(NCc1ccccc1)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.O=C(O)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.O=C(O)c1cccn1Cc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is TZJGNCBTOUEKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2.C20H23ClN2O3.C18H19ClN2O3.C13H12ClNO2.C12H10ClNO2.C7H8O2/c26-22-10-8-20(9-11-22)18-29-14-4-7-23(29)25(31)28-15-12-21(13-16-28)24(30)27-17-19-5-2-1-3-6-19;1-2-26-20(25)16-9-12-22(13-10-16)19(24)18-4-3-11-23(18)14-15-5-7-17(21)8-6-15;19-15-5-3-13(4-6-15)12-21-9-1-2-16(21)17(22)20-10-7-14(8-11-20)18(23)24;1-17-13(16)12-3-2-8-15(12)9-10-4-6-11(14)7-5-10;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-9-7(8)6-4-2-3-5-6/h1-11,14,21H,12-13,15-18H2,(H,27,30);3-8,11,16H,2,9-10,12-14H2,1H3;1-6,9,14H,7-8,10-12H2,(H,23,24);2-8H,9H2,1H3;1-7H,8H2,(H,15,16);2-4H,5H2,1H3.
What are the key properties of N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate?
N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 1767.14 g/mol, XLogP of 18.00, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylic acid;1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylic acid;ethyl 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]piperidine-4-carboxylate;methyl 1-[(4-chlorophenyl)methyl]pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 161029101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).