3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate

C41H43F5N2O4 — CID 50899055

IUPAC3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate
SMILESC[C@]12C[C@H](c3ccc(C#CCOC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H43F5N2O4/c1-38-25-34(36-32-18-16-31(49)24-28(32)11-17-33(36)35(38)19-20-39(38,51)40(42,43)41(44,45)46)27-9-7-26(8-10-27)6-5-23-52-37(50)47-29-12-14-30(15-13-29)48-21-3-2-4-22-48/h7-10,12-15,24,33-35,51H,2-4,11,16-23,25H2,1H3,(H,47,50)/t33?,34-,35?,38+,39+/m1/s1
InChIKeyDCNAHVZVCHCXOS-LFEISAEDSA-N
MW722.79 g/mol
LogP9.11
Rot. Bonds5

About 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate

3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate (PubChem CID 50899055) has the molecular formula C41H43F5N2O4 and a molecular weight of 722.79 g/mol. Its IUPAC name is 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate.

Molecular Properties

Compound Name3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate
PubChem CID50899055
Molecular FormulaC41H43F5N2O4
Molecular Weight722.79 g/mol
Exact Mass722.31
IUPAC Name3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate
SMILESC[C@]12C[C@H](c3ccc(C#CCOC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H43F5N2O4/c1-38-25-34(36-32-18-16-31(49)24-28(32)11-17-33(36)35(38)19-20-39(38,51)40(42,43)41(44,45)46)27-9-7-26(8-10-27)6-5-23-52-37(50)47-29-12-14-30(15-13-29)48-21-3-2-4-22-48/h7-10,12-15,24,33-35,51H,2-4,11,16-23,25H2,1H3,(H,47,50)/t33?,34-,35?,38+,39+/m1/s1
InChIKeyDCNAHVZVCHCXOS-LFEISAEDSA-N
XLogP9.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.79
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate?
The IUPAC name of 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate (CID 50899055) is 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate.
What is the SMILES notation for 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate?
The canonical SMILES for 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate is C[C@]12C[C@H](c3ccc(C#CCOC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate?
The InChIKey is DCNAHVZVCHCXOS-LFEISAEDSA-N. The full InChI is InChI=1S/C41H43F5N2O4/c1-38-25-34(36-32-18-16-31(49)24-28(32)11-17-33(36)35(38)19-20-39(38,51)40(42,43)41(44,45)46)27-9-7-26(8-10-27)6-5-23-52-37(50)47-29-12-14-30(15-13-29)48-21-3-2-4-22-48/h7-10,12-15,24,33-35,51H,2-4,11,16-23,25H2,1H3,(H,47,50)/t33?,34-,35?,38+,39+/m1/s1.
What are the key properties of 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate?
3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate has a molecular weight of 722.79 g/mol, XLogP of 9.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-piperidin-1-ylphenyl)carbamate is sourced from PubChem (CID 50899055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).