(2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C21H28FNO4 — CID 23902969

IUPAC(2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCC2CC2)=C[C@@H](c2ccc(F)cc2)[C@H]1CCCO
InChIInChI=1S/C21H28FNO4/c1-2-26-21-17(4-3-11-24)18(15-7-9-16(22)10-8-15)12-19(27-21)20(25)23-13-14-5-6-14/h7-10,12,14,17-18,21,24H,2-6,11,13H2,1H3,(H,23,25)/t17-,18+,21+/m1/s1
InChIKeyXXGPDWGSIWEGEC-LQWHRVPQSA-N
MW377.46 g/mol
LogP3.10
Rot. Bonds9

About (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902969) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902969
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name(2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCC2CC2)=C[C@@H](c2ccc(F)cc2)[C@H]1CCCO
InChIInChI=1S/C21H28FNO4/c1-2-26-21-17(4-3-11-24)18(15-7-9-16(22)10-8-15)12-19(27-21)20(25)23-13-14-5-6-14/h7-10,12,14,17-18,21,24H,2-6,11,13H2,1H3,(H,23,25)/t17-,18+,21+/m1/s1
InChIKeyXXGPDWGSIWEGEC-LQWHRVPQSA-N
XLogP3.10
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902970
(2R,3R,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930886
(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,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817258
(2S,3S,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667164
(2R,3S,4S)-4-cyclohexyl-N-(cyclopropylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930918
[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 23818507
(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672004
(2S,3R,4R)-N-benzyl-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847145
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818569
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902879
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986582

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902969) is (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCC2CC2)=C[C@@H](c2ccc(F)cc2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is XXGPDWGSIWEGEC-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-2-26-21-17(4-3-11-24)18(15-7-9-16(22)10-8-15)12-19(27-21)20(25)23-13-14-5-6-14/h7-10,12,14,17-18,21,24H,2-6,11,13H2,1H3,(H,23,25)/t17-,18+,21+/m1/s1.
What are the key properties of (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 377.46 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).