N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide

C20H27F2NO2 — CID 38030201

IUPACN-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H27F2NO2/c1-12(2)19-7-15(13(3)4-16(19)11-24)8-20(25)23-10-14-5-17(21)9-18(22)6-14/h4-6,9,12,15-16,19,24H,7-8,10-11H2,1-3H3,(H,23,25)/t15-,16-,19-/m0/s1
InChIKeyLKDYIWDJQMVDTK-BXWFABGCSA-N
MW351.44 g/mol
LogP3.82
Rot. Bonds6

About N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide

N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (PubChem CID 38030201) has the molecular formula C20H27F2NO2 and a molecular weight of 351.44 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
PubChem CID38030201
Molecular FormulaC20H27F2NO2
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H27F2NO2/c1-12(2)19-7-15(13(3)4-16(19)11-24)8-20(25)23-10-14-5-17(21)9-18(22)6-14/h4-6,9,12,15-16,19,24H,7-8,10-11H2,1-3H3,(H,23,25)/t15-,16-,19-/m0/s1
InChIKeyLKDYIWDJQMVDTK-BXWFABGCSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (CID 38030201) is N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The InChIKey is LKDYIWDJQMVDTK-BXWFABGCSA-N. The full InChI is InChI=1S/C20H27F2NO2/c1-12(2)19-7-15(13(3)4-16(19)11-24)8-20(25)23-10-14-5-17(21)9-18(22)6-14/h4-6,9,12,15-16,19,24H,7-8,10-11H2,1-3H3,(H,23,25)/t15-,16-,19-/m0/s1.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide has a molecular weight of 351.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 38030201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).