N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide

C33H37ClF3N5O2 — CID 129185697

IUPACN-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12
InChIInChI=1S/C33H37ClF3N5O2/c1-23(43)39-19-26-18-27(44-33(35,36)37)8-9-28(26)30-22-42(12-4-11-38)32-10-7-24(17-29(30)32)20-40-13-15-41(16-14-40)21-25-5-2-3-6-31(25)34/h2-3,5-10,17-18,22H,4,11-16,19-21,38H2,1H3,(H,39,43)
InChIKeyCFVQXNXHBMZIFN-UHFFFAOYSA-N
MW628.14 g/mol
LogP6.16
Rot. Bonds11

About N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide

N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 129185697) has the molecular formula C33H37ClF3N5O2 and a molecular weight of 628.14 g/mol. Its IUPAC name is N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID129185697
Molecular FormulaC33H37ClF3N5O2
Molecular Weight628.14 g/mol
Exact Mass627.26
IUPAC NameN-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12
InChIInChI=1S/C33H37ClF3N5O2/c1-23(43)39-19-26-18-27(44-33(35,36)37)8-9-28(26)30-22-42(12-4-11-38)32-10-7-24(17-29(30)32)20-40-13-15-41(16-14-40)21-25-5-2-3-6-31(25)34/h2-3,5-10,17-18,22H,4,11-16,19-21,38H2,1H3,(H,39,43)
InChIKeyCFVQXNXHBMZIFN-UHFFFAOYSA-N
XLogP6.16
TPSA75.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.14
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide (CID 129185697) is N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide is CC(=O)NCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12.
What is the InChIKey of N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is CFVQXNXHBMZIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N5O2/c1-23(43)39-19-26-18-27(44-33(35,36)37)8-9-28(26)30-22-42(12-4-11-38)32-10-7-24(17-29(30)32)20-40-13-15-41(16-14-40)21-25-5-2-3-6-31(25)34/h2-3,5-10,17-18,22H,4,11-16,19-21,38H2,1H3,(H,39,43).
What are the key properties of N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide?
N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 628.14 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 129185697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).