N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C28H31F6NO2 — CID 19601007

IUPACN-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12
InChIInChI=1S/C28H31F6NO2/c1-25-11-9-17(36)13-15(25)3-5-18-19-7-8-22(26(19,2)12-10-20(18)25)24(37)35-23-14-16(27(29,30)31)4-6-21(23)28(32,33)34/h4,6,13-14,18-20,22H,3,5,7-12H2,1-2H3,(H,35,37)
InChIKeyFKERXIWUYAOAFY-UHFFFAOYSA-N
MW527.55 g/mol
LogP7.81
Rot. Bonds2

About N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 19601007) has the molecular formula C28H31F6NO2 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound NameN-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID19601007
Molecular FormulaC28H31F6NO2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC NameN-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12
InChIInChI=1S/C28H31F6NO2/c1-25-11-9-17(36)13-15(25)3-5-18-19-7-8-22(26(19,2)12-10-20(18)25)24(37)35-23-14-16(27(29,30)31)4-6-21(23)28(32,33)34/h4,6,13-14,18-20,22H,3,5,7-12H2,1-2H3,(H,35,37)
InChIKeyFKERXIWUYAOAFY-UHFFFAOYSA-N
XLogP7.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 19601007) is N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12.
What is the InChIKey of N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is FKERXIWUYAOAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6NO2/c1-25-11-9-17(36)13-15(25)3-5-18-19-7-8-22(26(19,2)12-10-20(18)25)24(37)35-23-14-16(27(29,30)31)4-6-21(23)28(32,33)34/h4,6,13-14,18-20,22H,3,5,7-12H2,1-2H3,(H,35,37).
What are the key properties of N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 7.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 19601007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).