(8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine

C26H29BrF3N — CID 15007455

IUPAC(8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
SMILESC[C@]12CC[C@@H]3c4ccc(Br)cc4CC[C@H]3[C@@H]1CC[C@@H]2NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H29BrF3N/c1-25-12-11-21-20-8-6-19(27)14-17(20)5-7-22(21)23(25)9-10-24(25)31-15-16-3-2-4-18(13-16)26(28,29)30/h2-4,6,8,13-14,21-24,31H,5,7,9-12,15H2,1H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyBQVHSKTUVZYFOL-VAFBSOEGSA-N
MW492.42 g/mol
LogP7.48
Rot. Bonds3

About (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine

(8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine (PubChem CID 15007455) has the molecular formula C26H29BrF3N and a molecular weight of 492.42 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
PubChem CID15007455
Molecular FormulaC26H29BrF3N
Molecular Weight492.42 g/mol
Exact Mass491.14
IUPAC Name(8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
SMILESC[C@]12CC[C@@H]3c4ccc(Br)cc4CC[C@H]3[C@@H]1CC[C@@H]2NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H29BrF3N/c1-25-12-11-21-20-8-6-19(27)14-17(20)5-7-22(21)23(25)9-10-24(25)31-15-16-3-2-4-18(13-16)26(28,29)30/h2-4,6,8,13-14,21-24,31H,5,7,9-12,15H2,1H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyBQVHSKTUVZYFOL-VAFBSOEGSA-N
XLogP7.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?
The IUPAC name of (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine (CID 15007455) is (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?
The canonical SMILES for (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine is C[C@]12CC[C@@H]3c4ccc(Br)cc4CC[C@H]3[C@@H]1CC[C@@H]2NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?
The InChIKey is BQVHSKTUVZYFOL-VAFBSOEGSA-N. The full InChI is InChI=1S/C26H29BrF3N/c1-25-12-11-21-20-8-6-19(27)14-17(20)5-7-22(21)23(25)9-10-24(25)31-15-16-3-2-4-18(13-16)26(28,29)30/h2-4,6,8,13-14,21-24,31H,5,7,9-12,15H2,1H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?
(8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine has a molecular weight of 492.42 g/mol, XLogP of 7.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine is sourced from PubChem (CID 15007455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).