(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C25H28FNO6 — CID 6671767

IUPAC(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO
InChIInChI=1S/C25H28FNO6/c1-2-30-25-19(4-3-11-28)20(17-7-10-21-22(12-17)32-15-31-21)13-23(33-25)24(29)27-14-16-5-8-18(26)9-6-16/h5-10,12-13,19-20,25,28H,2-4,11,14-15H2,1H3,(H,27,29)/t19-,20+,25+/m0/s1
InChIKeyLZQPQXUSEGZGHJ-WZOHSFFVSA-N
MW457.50 g/mol
LogP3.62
Rot. Bonds9

About (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671767) has the molecular formula C25H28FNO6 and a molecular weight of 457.50 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671767
Molecular FormulaC25H28FNO6
Molecular Weight457.50 g/mol
Exact Mass457.19
IUPAC Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO
InChIInChI=1S/C25H28FNO6/c1-2-30-25-19(4-3-11-28)20(17-7-10-21-22(12-17)32-15-31-21)13-23(33-25)24(29)27-14-16-5-8-18(26)9-6-16/h5-10,12-13,19-20,25,28H,2-4,11,14-15H2,1H3,(H,27,29)/t19-,20+,25+/m0/s1
InChIKeyLZQPQXUSEGZGHJ-WZOHSFFVSA-N
XLogP3.62
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672051
(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
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930923
(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817258
N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 4298020
(2R,3R,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930886
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671110
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817252
(2S,3R,4R)-N-benzyl-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847145
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671422
(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902970
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671924

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671767) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is LZQPQXUSEGZGHJ-WZOHSFFVSA-N. The full InChI is InChI=1S/C25H28FNO6/c1-2-30-25-19(4-3-11-28)20(17-7-10-21-22(12-17)32-15-31-21)13-23(33-25)24(29)27-14-16-5-8-18(26)9-6-16/h5-10,12-13,19-20,25,28H,2-4,11,14-15H2,1H3,(H,27,29)/t19-,20+,25+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).