(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide

C20H21F3N2O4 — CID 124878702

IUPAC(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide
SMILESNC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C20H21F3N2O4/c21-14-6-11(7-15(22)18(14)23)13(9-17(24)27)20-19(28)16(26)8-12(29-20)10-25-4-2-1-3-5-25/h6-8,13,28H,1-5,9-10H2,(H2,24,27)/t13-/m0/s1
InChIKeyMIIVGOIVTHTSMS-ZDUSSCGKSA-N
MW410.39 g/mol
LogP2.76
Rot. Bonds6

About (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide

(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide (PubChem CID 124878702) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide
PubChem CID124878702
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide
SMILESNC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C20H21F3N2O4/c21-14-6-11(7-15(22)18(14)23)13(9-17(24)27)20-19(28)16(26)8-12(29-20)10-25-4-2-1-3-5-25/h6-8,13,28H,1-5,9-10H2,(H2,24,27)/t13-/m0/s1
InChIKeyMIIVGOIVTHTSMS-ZDUSSCGKSA-N
XLogP2.76
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-4-ylpropanamide
CID 124878395
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124876743
(3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124878469
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 110207313
(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
CID 124875206
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-quinolin-6-ylpropanamide
CID 110206366
(3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide
CID 125432895
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 91637586
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanamide
CID 110206270
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
(3R)-3-(3,4-difluorophenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 125430597
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 99991410

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide?
The IUPAC name of (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide (CID 124878702) is (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide?
The canonical SMILES for (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide is NC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCCCC2)cc(=O)c1O.
What is the InChIKey of (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide?
The InChIKey is MIIVGOIVTHTSMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c21-14-6-11(7-15(22)18(14)23)13(9-17(24)27)20-19(28)16(26)8-12(29-20)10-25-4-2-1-3-5-25/h6-8,13,28H,1-5,9-10H2,(H2,24,27)/t13-/m0/s1.
What are the key properties of (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide?
(3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide has a molecular weight of 410.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 124878702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).