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

C20H28FNO2 — CID 38030102

IUPACN-[(4-fluorophenyl)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)NCc1ccc(F)cc1
InChIInChI=1S/C20H28FNO2/c1-13(2)19-9-16(14(3)8-17(19)12-23)10-20(24)22-11-15-4-6-18(21)7-5-15/h4-8,13,16-17,19,23H,9-12H2,1-3H3,(H,22,24)/t16-,17-,19-/m0/s1
InChIKeyUBVUVNFFNOHXDY-LNLFQRSKSA-N
MW333.45 g/mol
LogP3.68
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (PubChem CID 38030102) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
PubChem CID38030102
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC NameN-[(4-fluorophenyl)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)NCc1ccc(F)cc1
InChIInChI=1S/C20H28FNO2/c1-13(2)19-9-16(14(3)8-17(19)12-23)10-20(24)22-11-15-4-6-18(21)7-5-15/h4-8,13,16-17,19,23H,9-12H2,1-3H3,(H,22,24)/t16-,17-,19-/m0/s1
InChIKeyUBVUVNFFNOHXDY-LNLFQRSKSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.68
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-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (CID 38030102) is N-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)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)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The InChIKey is UBVUVNFFNOHXDY-LNLFQRSKSA-N. The full InChI is InChI=1S/C20H28FNO2/c1-13(2)19-9-16(14(3)8-17(19)12-23)10-20(24)22-11-15-4-6-18(21)7-5-15/h4-8,13,16-17,19,23H,9-12H2,1-3H3,(H,22,24)/t16-,17-,19-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide has a molecular weight of 333.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 38030102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).