1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea

C41H46F5N3O3 — CID 88985397

IUPAC1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCC12C[C@H](c3ccc(/C=C/CNC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H46F5N3O3/c1-38-25-34(36-32-18-16-31(50)24-28(32)11-17-33(36)35(38)19-20-39(38,52)40(42,43)41(44,45)46)27-9-7-26(8-10-27)6-5-21-47-37(51)48-29-12-14-30(15-13-29)49-22-3-2-4-23-49/h5-10,12-15,24,33-35,52H,2-4,11,16-23,25H2,1H3,(H2,47,48,51)/b6-5+/t33?,34-,35?,38?,39?/m1/s1
InChIKeyUTHLNXVXLMXEIM-QQJNFLQHSA-N
MW723.83 g/mol
LogP9.34
Rot. Bonds7

About 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea

1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 88985397) has the molecular formula C41H46F5N3O3 and a molecular weight of 723.83 g/mol. Its IUPAC name is 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID88985397
Molecular FormulaC41H46F5N3O3
Molecular Weight723.83 g/mol
Exact Mass723.35
IUPAC Name1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCC12C[C@H](c3ccc(/C=C/CNC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H46F5N3O3/c1-38-25-34(36-32-18-16-31(50)24-28(32)11-17-33(36)35(38)19-20-39(38,52)40(42,43)41(44,45)46)27-9-7-26(8-10-27)6-5-21-47-37(51)48-29-12-14-30(15-13-29)49-22-3-2-4-23-49/h5-10,12-15,24,33-35,52H,2-4,11,16-23,25H2,1H3,(H2,47,48,51)/b6-5+/t33?,34-,35?,38?,39?/m1/s1
InChIKeyUTHLNXVXLMXEIM-QQJNFLQHSA-N
XLogP9.34
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea (CID 88985397) is 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea is CC12C[C@H](c3ccc(/C=C/CNC(=O)Nc4ccc(N5CCCCC5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is UTHLNXVXLMXEIM-QQJNFLQHSA-N. The full InChI is InChI=1S/C41H46F5N3O3/c1-38-25-34(36-32-18-16-31(50)24-28(32)11-17-33(36)35(38)19-20-39(38,52)40(42,43)41(44,45)46)27-9-7-26(8-10-27)6-5-21-47-37(51)48-29-12-14-30(15-13-29)49-22-3-2-4-23-49/h5-10,12-15,24,33-35,52H,2-4,11,16-23,25H2,1H3,(H2,47,48,51)/b6-5+/t33?,34-,35?,38?,39?/m1/s1.
What are the key properties of 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea?
1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 723.83 g/mol, XLogP of 9.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-[(11R)-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-enyl]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 88985397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).