(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C21H28F3NO5 — CID 23902962

IUPAC(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCOC)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIInChI=1S/C21H28F3NO5/c1-3-29-20-16(5-4-11-26)17(13-18(30-20)19(27)25-10-12-28-2)14-6-8-15(9-7-14)21(22,23)24/h6-9,13,16-17,20,26H,3-5,10-12H2,1-2H3,(H,25,27)/t16-,17+,20+/m1/s1
InChIKeyIEBRGSVRWFDMRC-UWVAXJGDSA-N
MW431.45 g/mol
LogP3.22
Rot. Bonds10

About (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902962) has the molecular formula C21H28F3NO5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902962
Molecular FormulaC21H28F3NO5
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCOC)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIInChI=1S/C21H28F3NO5/c1-3-29-20-16(5-4-11-26)17(13-18(30-20)19(27)25-10-12-28-2)14-6-8-15(9-7-14)21(22,23)24/h6-9,13,16-17,20,26H,3-5,10-12H2,1-2H3,(H,25,27)/t16-,17+,20+/m1/s1
InChIKeyIEBRGSVRWFDMRC-UWVAXJGDSA-N
XLogP3.22
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902962) is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCOC)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is IEBRGSVRWFDMRC-UWVAXJGDSA-N. The full InChI is InChI=1S/C21H28F3NO5/c1-3-29-20-16(5-4-11-26)17(13-18(30-20)19(27)25-10-12-28-2)14-6-8-15(9-7-14)21(22,23)24/h6-9,13,16-17,20,26H,3-5,10-12H2,1-2H3,(H,25,27)/t16-,17+,20+/m1/s1.
What are the key properties of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).