N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide

C39H54FNO2S — CID 91564887

IUPACN-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccccc2)CCC(CCC(=O)C2CCCCC(C3CCCCSCC3)CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C39H54FNO2S/c1-29(31-17-19-36(40)20-18-31)41-38(43)39(35-12-3-2-4-13-35)25-22-30(23-26-39)14-21-37(42)34-11-6-5-9-32(15-16-34)33-10-7-8-27-44-28-24-33/h2-4,12-13,17-20,29-30,32-34H,5-11,14-16,21-28H2,1H3,(H,41,43)
InChIKeyPAPVJGHIDKBCOZ-UHFFFAOYSA-N
MW619.93 g/mol
LogP9.99
Rot. Bonds9

About N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide

N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 91564887) has the molecular formula C39H54FNO2S and a molecular weight of 619.93 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide
PubChem CID91564887
Molecular FormulaC39H54FNO2S
Molecular Weight619.93 g/mol
Exact Mass619.39
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccccc2)CCC(CCC(=O)C2CCCCC(C3CCCCSCC3)CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C39H54FNO2S/c1-29(31-17-19-36(40)20-18-31)41-38(43)39(35-12-3-2-4-13-35)25-22-30(23-26-39)14-21-37(42)34-11-6-5-9-32(15-16-34)33-10-7-8-27-44-28-24-33/h2-4,12-13,17-20,29-30,32-34H,5-11,14-16,21-28H2,1H3,(H,41,43)
InChIKeyPAPVJGHIDKBCOZ-UHFFFAOYSA-N
XLogP9.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.93
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide
CID 90916654
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 26071120
N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 56811633
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-phenylcyclopentane-1-carboxamide
CID 100688576
N-[1-(4-methoxyphenyl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 110437540
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 46541078
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
CID 95086523
N-[1-(4-methylsulfonylphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 133165833
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide
CID 59527736
N-[(1S)-1-(4-cyanophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 33361071
1-acetyl-N-[1-(4-chlorophenyl)ethyl]-4-phenylpiperidine-4-carboxamide
CID 55368369

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide (CID 91564887) is N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide is CC(NC(=O)C1(c2ccccc2)CCC(CCC(=O)C2CCCCC(C3CCCCSCC3)CC2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is PAPVJGHIDKBCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54FNO2S/c1-29(31-17-19-36(40)20-18-31)41-38(43)39(35-12-3-2-4-13-35)25-22-30(23-26-39)14-21-37(42)34-11-6-5-9-32(15-16-34)33-10-7-8-27-44-28-24-33/h2-4,12-13,17-20,29-30,32-34H,5-11,14-16,21-28H2,1H3,(H,41,43).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 619.93 g/mol, XLogP of 9.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 91564887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).