[2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine

C26H49F3N2O3 — CID 177010180

IUPAC[2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine
SMILESCC.CCC[C@H]1CN(CC2(COC)CC2)C[C@@H](C)O1.OCC1(CN2CCC(F)CC2)CC1(F)F
InChIInChI=1S/C14H27NO2.C10H16F3NO.C2H6/c1-4-5-13-9-15(8-12(2)17-13)10-14(6-7-14)11-16-3;11-8-1-3-14(4-2-8)6-9(7-15)5-10(9,12)13;1-2/h12-13H,4-11H2,1-3H3;8,15H,1-7H2;1-2H3/t12-,13+;;/m1../s1
InChIKeyCWJJIIMIJRAGJU-VAALMUBNSA-N
MW494.68 g/mol
LogP4.77
Rot. Bonds9

About [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine

[2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine (PubChem CID 177010180) has the molecular formula C26H49F3N2O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine.

Molecular Properties

Compound Name[2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine
PubChem CID177010180
Molecular FormulaC26H49F3N2O3
Molecular Weight494.68 g/mol
Exact Mass494.37
IUPAC Name[2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine
SMILESCC.CCC[C@H]1CN(CC2(COC)CC2)C[C@@H](C)O1.OCC1(CN2CCC(F)CC2)CC1(F)F
InChIInChI=1S/C14H27NO2.C10H16F3NO.C2H6/c1-4-5-13-9-15(8-12(2)17-13)10-14(6-7-14)11-16-3;11-8-1-3-14(4-2-8)6-9(7-15)5-10(9,12)13;1-2/h12-13H,4-11H2,1-3H3;8,15H,1-7H2;1-2H3/t12-,13+;;/m1../s1
InChIKeyCWJJIIMIJRAGJU-VAALMUBNSA-N
XLogP4.77
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine?
The IUPAC name of [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine (CID 177010180) is [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine.
What is the SMILES notation for [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine?
The canonical SMILES for [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine is CC.CCC[C@H]1CN(CC2(COC)CC2)C[C@@H](C)O1.OCC1(CN2CCC(F)CC2)CC1(F)F.
What is the InChIKey of [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine?
The InChIKey is CWJJIIMIJRAGJU-VAALMUBNSA-N. The full InChI is InChI=1S/C14H27NO2.C10H16F3NO.C2H6/c1-4-5-13-9-15(8-12(2)17-13)10-14(6-7-14)11-16-3;11-8-1-3-14(4-2-8)6-9(7-15)5-10(9,12)13;1-2/h12-13H,4-11H2,1-3H3;8,15H,1-7H2;1-2H3/t12-,13+;;/m1../s1.
What are the key properties of [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine?
[2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine has a molecular weight of 494.68 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methanol;ethane;(2R,6S)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methyl-6-propylmorpholine is sourced from PubChem (CID 177010180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).