(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

C27H28F4N2O2 — CID 78324728

IUPAC(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCC(O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C27H28F4N2O2/c1-26-9-8-20-19-4-3-16(25(35)33-14-24(34)27(29,30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(28)13-32-12-17/h3-4,6,10-13,20-21,23-24,34H,2,5,7-9,14H2,1H3,(H,33,35)/t20-,21-,23+,24?,26-/m1/s1
InChIKeyCZDJVZYKNVTSJL-LFMQFWLSSA-N
MW488.53 g/mol
LogP5.42
Rot. Bonds4

About (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 78324728) has the molecular formula C27H28F4N2O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID78324728
Molecular FormulaC27H28F4N2O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCC(O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C27H28F4N2O2/c1-26-9-8-20-19-4-3-16(25(35)33-14-24(34)27(29,30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(28)13-32-12-17/h3-4,6,10-13,20-21,23-24,34H,2,5,7-9,14H2,1H3,(H,33,35)/t20-,21-,23+,24?,26-/m1/s1
InChIKeyCZDJVZYKNVTSJL-LFMQFWLSSA-N
XLogP5.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 78324728) is (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is C[C@]12CC[C@@H]3c4ccc(C(=O)NCC(O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
What is the InChIKey of (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is CZDJVZYKNVTSJL-LFMQFWLSSA-N. The full InChI is InChI=1S/C27H28F4N2O2/c1-26-9-8-20-19-4-3-16(25(35)33-14-24(34)27(29,30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(28)13-32-12-17/h3-4,6,10-13,20-21,23-24,34H,2,5,7-9,14H2,1H3,(H,33,35)/t20-,21-,23+,24?,26-/m1/s1.
What are the key properties of (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 78324728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).