1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea

C36H34ClF5N2O3 — CID 88709346

IUPAC1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea
SMILESC[C@]12C[C@H](c3ccc(C#CCNC(=O)Nc4ccc(Cl)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H34ClF5N2O3/c1-33-20-29(22-6-4-21(5-7-22)3-2-18-43-32(46)44-25-11-9-24(37)10-12-25)31-27-15-13-26(45)19-23(27)8-14-28(31)30(33)16-17-34(33,47)35(38,39)36(40,41)42/h4-7,9-12,19,28-30,47H,8,13-18,20H2,1H3,(H2,43,44,46)/t28-,29+,30-,33-,34-/m0/s1
InChIKeyLQXSTXGOBYSIEP-BWQSSOLDSA-N
MW673.12 g/mol
LogP8.34
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea

1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea (PubChem CID 88709346) has the molecular formula C36H34ClF5N2O3 and a molecular weight of 673.12 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea
PubChem CID88709346
Molecular FormulaC36H34ClF5N2O3
Molecular Weight673.12 g/mol
Exact Mass672.22
IUPAC Name1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea
SMILESC[C@]12C[C@H](c3ccc(C#CCNC(=O)Nc4ccc(Cl)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H34ClF5N2O3/c1-33-20-29(22-6-4-21(5-7-22)3-2-18-43-32(46)44-25-11-9-24(37)10-12-25)31-27-15-13-26(45)19-23(27)8-14-28(31)30(33)16-17-34(33,47)35(38,39)36(40,41)42/h4-7,9-12,19,28-30,47H,8,13-18,20H2,1H3,(H2,43,44,46)/t28-,29+,30-,33-,34-/m0/s1
InChIKeyLQXSTXGOBYSIEP-BWQSSOLDSA-N
XLogP8.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea (CID 88709346) is 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea is C[C@]12C[C@H](c3ccc(C#CCNC(=O)Nc4ccc(Cl)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea?
The InChIKey is LQXSTXGOBYSIEP-BWQSSOLDSA-N. The full InChI is InChI=1S/C36H34ClF5N2O3/c1-33-20-29(22-6-4-21(5-7-22)3-2-18-43-32(46)44-25-11-9-24(37)10-12-25)31-27-15-13-26(45)19-23(27)8-14-28(31)30(33)16-17-34(33,47)35(38,39)36(40,41)42/h4-7,9-12,19,28-30,47H,8,13-18,20H2,1H3,(H2,43,44,46)/t28-,29+,30-,33-,34-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea?
1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea has a molecular weight of 673.12 g/mol, XLogP of 8.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[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]phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 88709346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).