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

C31H31Cl2F3N4O3 — CID 118541055

IUPAC3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid
SMILESO=C(O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C31H31Cl2F3N4O3/c32-27-3-1-4-28(33)26(27)19-39-15-13-38(14-16-39)18-21-5-10-29-24(17-21)25(20-40(29)12-2-11-37-30(41)42)22-6-8-23(9-7-22)43-31(34,35)36/h1,3-10,17,20,37H,2,11-16,18-19H2,(H,41,42)
InChIKeyRKAQPAFMYCJRFY-UHFFFAOYSA-N
MW635.51 g/mol
LogP7.49
Rot. Bonds10

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

3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid (PubChem CID 118541055) has the molecular formula C31H31Cl2F3N4O3 and a molecular weight of 635.51 g/mol. Its IUPAC name is 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid
PubChem CID118541055
Molecular FormulaC31H31Cl2F3N4O3
Molecular Weight635.51 g/mol
Exact Mass634.17
IUPAC Name3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid
SMILESO=C(O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C31H31Cl2F3N4O3/c32-27-3-1-4-28(33)26(27)19-39-15-13-38(14-16-39)18-21-5-10-29-24(17-21)25(20-40(29)12-2-11-37-30(41)42)22-6-8-23(9-7-22)43-31(34,35)36/h1,3-10,17,20,37H,2,11-16,18-19H2,(H,41,42)
InChIKeyRKAQPAFMYCJRFY-UHFFFAOYSA-N
XLogP7.49
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.51
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid?
The IUPAC name of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid (CID 118541055) is 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid.
What is the SMILES notation for 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid?
The canonical SMILES for 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid is O=C(O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid?
The InChIKey is RKAQPAFMYCJRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F3N4O3/c32-27-3-1-4-28(33)26(27)19-39-15-13-38(14-16-39)18-21-5-10-29-24(17-21)25(20-40(29)12-2-11-37-30(41)42)22-6-8-23(9-7-22)43-31(34,35)36/h1,3-10,17,20,37H,2,11-16,18-19H2,(H,41,42).
What are the key properties of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid?
3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid has a molecular weight of 635.51 g/mol, XLogP of 7.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid is sourced from PubChem (CID 118541055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).