N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

C30H44FNO2 — CID 145442966

About N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 145442966) has the molecular formula C30H44FNO2 and a molecular weight of 469.69 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 145442966
• Molecular Formula: C30H44FNO2
• Molecular Weight: 469.69 g/mol
• Exact Mass: 469.34
• IUPAC Name: N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CCC(NC(=O)C1CCC2C3CCC4CC(COC)CCC4C3CCC12C)c1ccc(F)cc1
• InChI: InChI=1S/C30H44FNO2/c1-4-28(20-6-9-22(31)10-7-20)32-29(33)27-14-13-26-25-12-8-21-17-19(18-34-3)5-11-23(21)24(25)15-16-30(26,27)2/h6-7,9-10,19,21,23-28H,4-5,8,11-18H2,1-3H3,(H,32,33)
• InChIKey: UEEUERJBOJFVFN-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.69
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 145442966) is N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is CCC(NC(=O)C1CCC2C3CCC4CC(COC)CCC4C3CCC12C)c1ccc(F)cc1.

What is the InChIKey of N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is UEEUERJBOJFVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FNO2/c1-4-28(20-6-9-22(31)10-7-20)32-29(33)27-14-13-26-25-12-8-21-17-19(18-34-3)5-11-23(21)24(25)15-16-30(26,27)2/h6-7,9-10,19,21,23-28H,4-5,8,11-18H2,1-3H3,(H,32,33).

What are the key properties of N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?

N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 469.69 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 145442966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).