N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide

C28H31F3N2O2 — CID 72946950

IUPACN-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide
SMILESCCNC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)(F)F)c3)=CC[C@@H]12
InChIInChI=1S/C28H31F3N2O2/c1-3-33-26(34)16-35-20-5-7-21-17(13-20)4-6-23-22(21)10-11-27(2)24(8-9-25(23)27)18-12-19(15-32-14-18)28(29,30)31/h5,7-8,12-15,22-23,25H,3-4,6,9-11,16H2,1-2H3,(H,33,34)/t22-,23-,25+,27-/m1/s1
InChIKeyBYTZECSSRAKOHO-MRWFPNEWSA-N
MW484.56 g/mol
LogP6.16
Rot. Bonds5

About N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide

N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide (PubChem CID 72946950) has the molecular formula C28H31F3N2O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide
PubChem CID72946950
Molecular FormulaC28H31F3N2O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC NameN-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide
SMILESCCNC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)(F)F)c3)=CC[C@@H]12
InChIInChI=1S/C28H31F3N2O2/c1-3-33-26(34)16-35-20-5-7-21-17(13-20)4-6-23-22(21)10-11-27(2)24(8-9-25(23)27)18-12-19(15-32-14-18)28(29,30)31/h5,7-8,12-15,22-23,25H,3-4,6,9-11,16H2,1-2H3,(H,33,34)/t22-,23-,25+,27-/m1/s1
InChIKeyBYTZECSSRAKOHO-MRWFPNEWSA-N
XLogP6.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide with MolForge

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Related Compounds

[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-[2-(pyridin-2-yloxy)-ethyl]-amine
CID 44358574
N-[2-(7-Pyridin-3-yl-1,6-dihydro-2H-indeno[5,4-b]furan-8-yl)-ethyl]acetamide
CID 53238185
2-naphthalen-2-yloxy-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 1075628
2-(2,3-dimethylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 756599
(6-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-ylmethyl)-[2-(pyridin-2-yloxy)-ethyl]-amine
CID 11758776
N-[4-[(4-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 127052915
{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]oxy}acetic acid
CID 72946353
4-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]oxy}butanoic acid
CID 72946542
(RS)-2-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]oxy}propanoic acid
CID 72946543
(RS)-2-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]oxy}butanoic acid
CID 72946742
3-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]oxy}propan-1-ol
CID 72946746
3-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]oxy}-2,2-dimethylpropan-1-ol
CID 72946947

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide?
The IUPAC name of N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide (CID 72946950) is N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide.
What is the SMILES notation for N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide?
The canonical SMILES for N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide is CCNC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)(F)F)c3)=CC[C@@H]12.
What is the InChIKey of N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide?
The InChIKey is BYTZECSSRAKOHO-MRWFPNEWSA-N. The full InChI is InChI=1S/C28H31F3N2O2/c1-3-33-26(34)16-35-20-5-7-21-17(13-20)4-6-23-22(21)10-11-27(2)24(8-9-25(23)27)18-12-19(15-32-14-18)28(29,30)31/h5,7-8,12-15,22-23,25H,3-4,6,9-11,16H2,1-2H3,(H,33,34)/t22-,23-,25+,27-/m1/s1.
What are the key properties of N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide?
N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide has a molecular weight of 484.56 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetamide is sourced from PubChem (CID 72946950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).