4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid

C37H41Cl2F3N6O4 — CID 118541058

IUPAC4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCN(C(=O)O)CC1
InChIInChI=1S/C37H41Cl2F3N6O4/c38-31-3-1-4-32(39)30(31)23-46-19-17-45(18-20-46)22-25-5-10-33-28(21-25)29(26-6-8-27(9-7-26)52-37(40,41)42)24-48(33)14-2-13-44-34(49)36(43)11-15-47(16-12-36)35(50)51/h1,3-10,21,24H,2,11-20,22-23,43H2,(H,44,49)(H,50,51)
InChIKeyQWCMJDJYUIAPSE-UHFFFAOYSA-N
MW761.67 g/mol
LogP6.81
Rot. Bonds11

About 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid

4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 118541058) has the molecular formula C37H41Cl2F3N6O4 and a molecular weight of 761.67 g/mol. Its IUPAC name is 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid
PubChem CID118541058
Molecular FormulaC37H41Cl2F3N6O4
Molecular Weight761.67 g/mol
Exact Mass760.25
IUPAC Name4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCN(C(=O)O)CC1
InChIInChI=1S/C37H41Cl2F3N6O4/c38-31-3-1-4-32(39)30(31)23-46-19-17-45(18-20-46)22-25-5-10-33-28(21-25)29(26-6-8-27(9-7-26)52-37(40,41)42)24-48(33)14-2-13-44-34(49)36(43)11-15-47(16-12-36)35(50)51/h1,3-10,21,24H,2,11-20,22-23,43H2,(H,44,49)(H,50,51)
InChIKeyQWCMJDJYUIAPSE-UHFFFAOYSA-N
XLogP6.81
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.67
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid (CID 118541058) is 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCN(C(=O)O)CC1.
What is the InChIKey of 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid?
The InChIKey is QWCMJDJYUIAPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2F3N6O4/c38-31-3-1-4-32(39)30(31)23-46-19-17-45(18-20-46)22-25-5-10-33-28(21-25)29(26-6-8-27(9-7-26)52-37(40,41)42)24-48(33)14-2-13-44-34(49)36(43)11-15-47(16-12-36)35(50)51/h1,3-10,21,24H,2,11-20,22-23,43H2,(H,44,49)(H,50,51).
What are the key properties of 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid?
4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 761.67 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118541058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).