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

C25H27F4NO4 — CID 23760663

IUPAC(2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIInChI=1S/C25H27F4NO4/c1-2-33-24-20(4-3-13-31)21(17-7-9-18(10-8-17)25(27,28)29)14-22(34-24)23(32)30-15-16-5-11-19(26)12-6-16/h5-12,14,20-21,24,31H,2-4,13,15H2,1H3,(H,30,32)/t20-,21-,24-/m0/s1
InChIKeyQAWSBJMAFFNIGX-HFMPRLQTSA-N
MW481.49 g/mol
LogP4.91
Rot. Bonds9

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

(2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23760663) has the molecular formula C25H27F4NO4 and a molecular weight of 481.49 g/mol. Its IUPAC name is (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23760663
Molecular FormulaC25H27F4NO4
Molecular Weight481.49 g/mol
Exact Mass481.19
IUPAC Name(2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIInChI=1S/C25H27F4NO4/c1-2-33-24-20(4-3-13-31)21(17-7-9-18(10-8-17)25(27,28)29)14-22(34-24)23(32)30-15-16-5-11-19(26)12-6-16/h5-12,14,20-21,24,31H,2-4,13,15H2,1H3,(H,30,32)/t20-,21-,24-/m0/s1
InChIKeyQAWSBJMAFFNIGX-HFMPRLQTSA-N
XLogP4.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23760663) is (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QAWSBJMAFFNIGX-HFMPRLQTSA-N. The full InChI is InChI=1S/C25H27F4NO4/c1-2-33-24-20(4-3-13-31)21(17-7-9-18(10-8-17)25(27,28)29)14-22(34-24)23(32)30-15-16-5-11-19(26)12-6-16/h5-12,14,20-21,24,31H,2-4,13,15H2,1H3,(H,30,32)/t20-,21-,24-/m0/s1.
What are the key properties of (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 481.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23760663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).