4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide

C34H35F5N2O3 — CID 53345701

IUPAC4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide
SMILESCN(Cc1ccncc1)C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H35F5N2O3/c1-31-18-27(21-3-5-22(6-4-21)30(43)41(2)19-20-12-15-40-16-13-20)29-25-10-8-24(42)17-23(25)7-9-26(29)28(31)11-14-32(31,44)33(35,36)34(37,38)39/h3-6,12-13,15-17,26-28,44H,7-11,14,18-19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1
InChIKeyPCQDDNXWDPZKCU-WFZWGZKUSA-N
MW614.66 g/mol
LogP7.18
Rot. Bonds5

About 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide

4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 53345701) has the molecular formula C34H35F5N2O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide
PubChem CID53345701
Molecular FormulaC34H35F5N2O3
Molecular Weight614.66 g/mol
Exact Mass614.26
IUPAC Name4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide
SMILESCN(Cc1ccncc1)C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H35F5N2O3/c1-31-18-27(21-3-5-22(6-4-21)30(43)41(2)19-20-12-15-40-16-13-20)29-25-10-8-24(42)17-23(25)7-9-26(29)28(31)11-14-32(31,44)33(35,36)34(37,38)39/h3-6,12-13,15-17,26-28,44H,7-11,14,18-19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1
InChIKeyPCQDDNXWDPZKCU-WFZWGZKUSA-N
XLogP7.18
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide (CID 53345701) is 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide is CN(Cc1ccncc1)C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is PCQDDNXWDPZKCU-WFZWGZKUSA-N. The full InChI is InChI=1S/C34H35F5N2O3/c1-31-18-27(21-3-5-22(6-4-21)30(43)41(2)19-20-12-15-40-16-13-20)29-25-10-8-24(42)17-23(25)7-9-26(29)28(31)11-14-32(31,44)33(35,36)34(37,38)39/h3-6,12-13,15-17,26-28,44H,7-11,14,18-19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1.
What are the key properties of 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide?
4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 614.66 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,11R,13S,14S,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]-N-methyl-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 53345701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).