N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide

C22H35FN2O4Si — CID 23759530

IUPACN-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide
SMILESCO[C@@H]1c2cc(NC(=O)C3CCCNC3)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C22H35FN2O4Si/c1-14-20(28-2)17-12-16(25-22(27)15-6-5-10-24-13-15)7-8-18(17)29-21(14)19(9-11-26)30(3,4)23/h7-8,12,14-15,19-21,24,26H,5-6,9-11,13H2,1-4H3,(H,25,27)/t14-,15?,19?,20-,21-/m0/s1
InChIKeyRADFEJGASJXKHH-MNBXXOQPSA-N
MW438.62 g/mol
LogP3.64
Rot. Bonds7

About N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide

N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide (PubChem CID 23759530) has the molecular formula C22H35FN2O4Si and a molecular weight of 438.62 g/mol. Its IUPAC name is N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide
PubChem CID23759530
Molecular FormulaC22H35FN2O4Si
Molecular Weight438.62 g/mol
Exact Mass438.24
IUPAC NameN-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide
SMILESCO[C@@H]1c2cc(NC(=O)C3CCCNC3)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C22H35FN2O4Si/c1-14-20(28-2)17-12-16(25-22(27)15-6-5-10-24-13-15)7-8-18(17)29-21(14)19(9-11-26)30(3,4)23/h7-8,12,14-15,19-21,24,26H,5-6,9-11,13H2,1-4H3,(H,25,27)/t14-,15?,19?,20-,21-/m0/s1
InChIKeyRADFEJGASJXKHH-MNBXXOQPSA-N
XLogP3.64
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide (CID 23759530) is N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide is CO[C@@H]1c2cc(NC(=O)C3CCCNC3)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C.
What is the InChIKey of N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide?
The InChIKey is RADFEJGASJXKHH-MNBXXOQPSA-N. The full InChI is InChI=1S/C22H35FN2O4Si/c1-14-20(28-2)17-12-16(25-22(27)15-6-5-10-24-13-15)7-8-18(17)29-21(14)19(9-11-26)30(3,4)23/h7-8,12,14-15,19-21,24,26H,5-6,9-11,13H2,1-4H3,(H,25,27)/t14-,15?,19?,20-,21-/m0/s1.
What are the key properties of N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide?
N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide has a molecular weight of 438.62 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 23759530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).