4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine

C23H40F3N5O2 — CID 163177403

IUPAC4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine
SMILESFC(F)(F)C1CCC(CN2CCC[C@H]2C2NC(C3CCNC(N4CCOCC4)C3)NO2)CC1
InChIInChI=1S/C23H40F3N5O2/c24-23(25,26)18-5-3-16(4-6-18)15-31-9-1-2-19(31)22-28-21(29-33-22)17-7-8-27-20(14-17)30-10-12-32-13-11-30/h16-22,27-29H,1-15H2/t16?,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeySZSWKOQWNHKLLE-PVPDUZPASA-N
MW475.60 g/mol
LogP2.25
Rot. Bonds5

About 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine

4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine (PubChem CID 163177403) has the molecular formula C23H40F3N5O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine
PubChem CID163177403
Molecular FormulaC23H40F3N5O2
Molecular Weight475.60 g/mol
Exact Mass475.31
IUPAC Name4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine
SMILESFC(F)(F)C1CCC(CN2CCC[C@H]2C2NC(C3CCNC(N4CCOCC4)C3)NO2)CC1
InChIInChI=1S/C23H40F3N5O2/c24-23(25,26)18-5-3-16(4-6-18)15-31-9-1-2-19(31)22-28-21(29-33-22)17-7-8-27-20(14-17)30-10-12-32-13-11-30/h16-22,27-29H,1-15H2/t16?,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeySZSWKOQWNHKLLE-PVPDUZPASA-N
XLogP2.25
TPSA61.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine?
The IUPAC name of 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine (CID 163177403) is 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine is FC(F)(F)C1CCC(CN2CCC[C@H]2C2NC(C3CCNC(N4CCOCC4)C3)NO2)CC1.
What is the InChIKey of 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine?
The InChIKey is SZSWKOQWNHKLLE-PVPDUZPASA-N. The full InChI is InChI=1S/C23H40F3N5O2/c24-23(25,26)18-5-3-16(4-6-18)15-31-9-1-2-19(31)22-28-21(29-33-22)17-7-8-27-20(14-17)30-10-12-32-13-11-30/h16-22,27-29H,1-15H2/t16?,17?,18?,19-,20?,21?,22?/m0/s1.
What are the key properties of 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine?
4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine has a molecular weight of 475.60 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(2S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine is sourced from PubChem (CID 163177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).