N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide

C23H22F5N3O4 — CID 54644104

IUPACN-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESO=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1
InChIInChI=1S/C23H22F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-9,18-20,32H,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19-,20-/m0/s1
InChIKeyVYRLSVAEDHJUCK-UFYCRDLUSA-N
MW499.44 g/mol
LogP3.50
Rot. Bonds7

About N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide

N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54644104) has the molecular formula C23H22F5N3O4 and a molecular weight of 499.44 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID54644104
Molecular FormulaC23H22F5N3O4
Molecular Weight499.44 g/mol
Exact Mass499.15
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESO=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1
InChIInChI=1S/C23H22F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-9,18-20,32H,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19-,20-/m0/s1
InChIKeyVYRLSVAEDHJUCK-UFYCRDLUSA-N
XLogP3.50
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54644539
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746
2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54642638
methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate
CID 54638773
N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
CID 54640733
2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54643619
N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644121
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644119
2-[(2R,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 54640499
N-(cyclopropylmethyl)-2-[(2R,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645000
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640165
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640164

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54644104) is N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The InChIKey is VYRLSVAEDHJUCK-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H22F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-9,18-20,32H,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19-,20-/m0/s1.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 499.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54644104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).