2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid

C38H40ClF3N2O3 — CID 10129407

IUPAC2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C38H40ClF3N2O3/c39-37-32(15-8-17-35(37)38(40,41)42)25-44(26-34(29-10-3-1-4-11-29)30-12-5-2-6-13-30)20-9-23-47-33-16-7-14-31(24-33)28-18-21-43(22-19-28)27-36(45)46/h1-8,10-17,24,28,34H,9,18-23,25-27H2,(H,45,46)
InChIKeyBYUIEQAFYWDKHB-UHFFFAOYSA-N
MW665.20 g/mol
LogP8.73
Rot. Bonds14

About 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid

2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid (PubChem CID 10129407) has the molecular formula C38H40ClF3N2O3 and a molecular weight of 665.20 g/mol. Its IUPAC name is 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid
PubChem CID10129407
Molecular FormulaC38H40ClF3N2O3
Molecular Weight665.20 g/mol
Exact Mass664.27
IUPAC Name2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C38H40ClF3N2O3/c39-37-32(15-8-17-35(37)38(40,41)42)25-44(26-34(29-10-3-1-4-11-29)30-12-5-2-6-13-30)20-9-23-47-33-16-7-14-31(24-33)28-18-21-43(22-19-28)27-36(45)46/h1-8,10-17,24,28,34H,9,18-23,25-27H2,(H,45,46)
InChIKeyBYUIEQAFYWDKHB-UHFFFAOYSA-N
XLogP8.73
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.20
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol
CID 59701399
N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride
CID 69253764
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde
CID 86598296
3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride
CID 87755527
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
CID 69251679
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 10439930
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118224526
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-ethylacetamide
CID 10372017
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]butanamide
CID 91084669
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile
CID 10239707
(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid
CID 69254334
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid
CID 10289895

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid (CID 10129407) is 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid?
The InChIKey is BYUIEQAFYWDKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF3N2O3/c39-37-32(15-8-17-35(37)38(40,41)42)25-44(26-34(29-10-3-1-4-11-29)30-12-5-2-6-13-30)20-9-23-47-33-16-7-14-31(24-33)28-18-21-43(22-19-28)27-36(45)46/h1-8,10-17,24,28,34H,9,18-23,25-27H2,(H,45,46).
What are the key properties of 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid?
2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid has a molecular weight of 665.20 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 10129407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).