2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide

C40H48F3NO5 — CID 10794657

IUPAC2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide
SMILESCN(CC#Cc1ccc([C@H]2C[C@]3(C)[C@@H](OC4CCCCO4)CC[C@H]3[C@@H]3CCc4cc(OC5CCCCO5)ccc4[C@H]32)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C40H48F3NO5/c1-39-25-32(27-13-11-26(12-14-27)8-7-21-44(2)38(45)40(41,42)43)37-30-18-16-29(48-35-9-3-5-22-46-35)24-28(30)15-17-31(37)33(39)19-20-34(39)49-36-10-4-6-23-47-36/h11-14,16,18,24,31-37H,3-6,9-10,15,17,19-23,25H2,1-2H3/t31-,32+,33-,34-,35?,36?,37+,39-/m0/s1
InChIKeyYWVSAEQLZGDRRX-XSMLIQDOSA-N
MW679.82 g/mol
LogP8.13
Rot. Bonds6

About 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide

2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide (PubChem CID 10794657) has the molecular formula C40H48F3NO5 and a molecular weight of 679.82 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide
PubChem CID10794657
Molecular FormulaC40H48F3NO5
Molecular Weight679.82 g/mol
Exact Mass679.35
IUPAC Name2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide
SMILESCN(CC#Cc1ccc([C@H]2C[C@]3(C)[C@@H](OC4CCCCO4)CC[C@H]3[C@@H]3CCc4cc(OC5CCCCO5)ccc4[C@H]32)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C40H48F3NO5/c1-39-25-32(27-13-11-26(12-14-27)8-7-21-44(2)38(45)40(41,42)43)37-30-18-16-29(48-35-9-3-5-22-46-35)24-28(30)15-17-31(37)33(39)19-20-34(39)49-36-10-4-6-23-47-36/h11-14,16,18,24,31-37H,3-6,9-10,15,17,19-23,25H2,1-2H3/t31-,32+,33-,34-,35?,36?,37+,39-/m0/s1
InChIKeyYWVSAEQLZGDRRX-XSMLIQDOSA-N
XLogP8.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide with MolForge

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Related Compounds

[(8S,9S,11R,13S,14S,17S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
CID 91744297
[(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
CID 22296646
(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 59725640
(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53380947
7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 118447780
[(8S,9R,11S,13S,14S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 68852407
(8S,9R,11R,13S,14S,17S)-13-methyl-11-phenyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11692241
(7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 71021035
methyl (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 91156967
N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
CID 21121480
(7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 10696544
2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 10744192

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide (CID 10794657) is 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide is CN(CC#Cc1ccc([C@H]2C[C@]3(C)[C@@H](OC4CCCCO4)CC[C@H]3[C@@H]3CCc4cc(OC5CCCCO5)ccc4[C@H]32)cc1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide?
The InChIKey is YWVSAEQLZGDRRX-XSMLIQDOSA-N. The full InChI is InChI=1S/C40H48F3NO5/c1-39-25-32(27-13-11-26(12-14-27)8-7-21-44(2)38(45)40(41,42)43)37-30-18-16-29(48-35-9-3-5-22-46-35)24-28(30)15-17-31(37)33(39)19-20-34(39)49-36-10-4-6-23-47-36/h11-14,16,18,24,31-37H,3-6,9-10,15,17,19-23,25H2,1-2H3/t31-,32+,33-,34-,35?,36?,37+,39-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide?
2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide has a molecular weight of 679.82 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 10794657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).