2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone

C39H39ClF3N3O2 — CID 90725960

IUPAC2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1ccc2c(OCCC(CC(c3ccccc3)c3ccccc3)NCc3cccc(C(F)(F)F)c3Cl)cccc21)N1CCCC1
InChIInChI=1S/C39H39ClF3N3O2/c40-38-30(15-9-16-34(38)39(41,42)43)26-44-31(25-33(28-11-3-1-4-12-28)29-13-5-2-6-14-29)20-24-48-36-18-10-17-35-32(36)19-23-46(35)27-37(47)45-21-7-8-22-45/h1-6,9-19,23,31,33,44H,7-8,20-22,24-27H2
InChIKeyHPOQKFYDADUAAB-UHFFFAOYSA-N
MW674.21 g/mol
LogP9.09
Rot. Bonds13

About 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 90725960) has the molecular formula C39H39ClF3N3O2 and a molecular weight of 674.21 g/mol. Its IUPAC name is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID90725960
Molecular FormulaC39H39ClF3N3O2
Molecular Weight674.21 g/mol
Exact Mass673.27
IUPAC Name2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1ccc2c(OCCC(CC(c3ccccc3)c3ccccc3)NCc3cccc(C(F)(F)F)c3Cl)cccc21)N1CCCC1
InChIInChI=1S/C39H39ClF3N3O2/c40-38-30(15-9-16-34(38)39(41,42)43)26-44-31(25-33(28-11-3-1-4-12-28)29-13-5-2-6-14-29)20-24-48-36-18-10-17-35-32(36)19-23-46(35)27-37(47)45-21-7-8-22-45/h1-6,9-19,23,31,33,44H,7-8,20-22,24-27H2
InChIKeyHPOQKFYDADUAAB-UHFFFAOYSA-N
XLogP9.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.21
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone (CID 90725960) is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1ccc2c(OCCC(CC(c3ccccc3)c3ccccc3)NCc3cccc(C(F)(F)F)c3Cl)cccc21)N1CCCC1.
What is the InChIKey of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HPOQKFYDADUAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF3N3O2/c40-38-30(15-9-16-34(38)39(41,42)43)26-44-31(25-33(28-11-3-1-4-12-28)29-13-5-2-6-14-29)20-24-48-36-18-10-17-35-32(36)19-23-46(35)27-37(47)45-21-7-8-22-45/h1-6,9-19,23,31,33,44H,7-8,20-22,24-27H2.
What are the key properties of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 674.21 g/mol, XLogP of 9.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90725960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).