N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide

C38H41F7N4O4 — CID 87099436

IUPACN-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide
SMILESCN(CCN)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2
InChIInChI=1S/C38H41F7N4O4/c1-47(17-13-46)33(50)22-52-32-20-25-4-2-3-5-31(25)35(32)10-14-48(15-11-35)16-12-36(27-6-8-30(39)9-7-27)23-49(24-53-36)34(51)26-18-28(37(40,41)42)21-29(19-26)38(43,44)45/h2-9,18-19,21,32H,10-17,20,22-24,46H2,1H3/t32-,36+/m0/s1
InChIKeyJMXJVPHYDBHXFM-LBHUVFDKSA-N
MW750.76 g/mol
LogP5.97
Rot. Bonds10

About N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide

N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide (PubChem CID 87099436) has the molecular formula C38H41F7N4O4 and a molecular weight of 750.76 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide
PubChem CID87099436
Molecular FormulaC38H41F7N4O4
Molecular Weight750.76 g/mol
Exact Mass750.30
IUPAC NameN-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide
SMILESCN(CCN)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2
InChIInChI=1S/C38H41F7N4O4/c1-47(17-13-46)33(50)22-52-32-20-25-4-2-3-5-31(25)35(32)10-14-48(15-11-35)16-12-36(27-6-8-30(39)9-7-27)23-49(24-53-36)34(51)26-18-28(37(40,41)42)21-29(19-26)38(43,44)45/h2-9,18-19,21,32H,10-17,20,22-24,46H2,1H3/t32-,36+/m0/s1
InChIKeyJMXJVPHYDBHXFM-LBHUVFDKSA-N
XLogP5.97
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide (CID 87099436) is N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide is CN(CCN)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2.
What is the InChIKey of N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide?
The InChIKey is JMXJVPHYDBHXFM-LBHUVFDKSA-N. The full InChI is InChI=1S/C38H41F7N4O4/c1-47(17-13-46)33(50)22-52-32-20-25-4-2-3-5-31(25)35(32)10-14-48(15-11-35)16-12-36(27-6-8-30(39)9-7-27)23-49(24-53-36)34(51)26-18-28(37(40,41)42)21-29(19-26)38(43,44)45/h2-9,18-19,21,32H,10-17,20,22-24,46H2,1H3/t32-,36+/m0/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide?
N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide has a molecular weight of 750.76 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide is sourced from PubChem (CID 87099436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).