2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate

C27H36ClF6NO5 — CID 44545960

IUPAC2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate
SMILESO=C(CCCCCC[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1
InChIInChI=1S/C27H36ClF6NO5/c28-23-16-24(36)22(17-40-20-14-18(26(29,30)31)13-19(15-20)27(32,33)34)21(23)5-3-1-2-4-6-25(37)39-12-9-35-7-10-38-11-8-35/h13-15,21-24,36H,1-12,16-17H2/t21-,22-,23-,24-/m1/s1
InChIKeyJOPVNZHYIKSYBW-MOUTVQLLSA-N
MW604.03 g/mol
LogP5.92
Rot. Bonds13

About 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate

2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate (PubChem CID 44545960) has the molecular formula C27H36ClF6NO5 and a molecular weight of 604.03 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate
PubChem CID44545960
Molecular FormulaC27H36ClF6NO5
Molecular Weight604.03 g/mol
Exact Mass603.22
IUPAC Name2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate
SMILESO=C(CCCCCC[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1
InChIInChI=1S/C27H36ClF6NO5/c28-23-16-24(36)22(17-40-20-14-18(26(29,30)31)13-19(15-20)27(32,33)34)21(23)5-3-1-2-4-6-25(37)39-12-9-35-7-10-38-11-8-35/h13-15,21-24,36H,1-12,16-17H2/t21-,22-,23-,24-/m1/s1
InChIKeyJOPVNZHYIKSYBW-MOUTVQLLSA-N
XLogP5.92
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.03
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate?
The IUPAC name of 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate (CID 44545960) is 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate?
The canonical SMILES for 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate is O=C(CCCCCC[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate?
The InChIKey is JOPVNZHYIKSYBW-MOUTVQLLSA-N. The full InChI is InChI=1S/C27H36ClF6NO5/c28-23-16-24(36)22(17-40-20-14-18(26(29,30)31)13-19(15-20)27(32,33)34)21(23)5-3-1-2-4-6-25(37)39-12-9-35-7-10-38-11-8-35/h13-15,21-24,36H,1-12,16-17H2/t21-,22-,23-,24-/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate?
2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate has a molecular weight of 604.03 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 44545960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).