N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide

C35H45F3N2O4 — CID 134362951

IUPACN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide
SMILESC[C@]12C[C@H](Oc3ccc(NC(=O)CCCCN4CCCCC4)c(C(F)(F)F)c3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C35H45F3N2O4/c1-34-21-30(33-25-12-9-23(41)19-22(25)8-11-26(33)27(34)13-15-31(34)42)44-24-10-14-29(28(20-24)35(36,37)38)39-32(43)7-3-6-18-40-16-4-2-5-17-40/h9-10,12,14,19-20,26-27,30-31,33,41-42H,2-8,11,13,15-18,21H2,1H3,(H,39,43)/t26-,27-,30-,31-,33+,34-/m0/s1
InChIKeyIVENYYZCHHRZLV-ZUGCSKLHSA-N
MW614.75 g/mol
LogP7.28
Rot. Bonds8

About N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide

N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide (PubChem CID 134362951) has the molecular formula C35H45F3N2O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide.

Molecular Properties

Compound NameN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide
PubChem CID134362951
Molecular FormulaC35H45F3N2O4
Molecular Weight614.75 g/mol
Exact Mass614.33
IUPAC NameN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide
SMILESC[C@]12C[C@H](Oc3ccc(NC(=O)CCCCN4CCCCC4)c(C(F)(F)F)c3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C35H45F3N2O4/c1-34-21-30(33-25-12-9-23(41)19-22(25)8-11-26(33)27(34)13-15-31(34)42)44-24-10-14-29(28(20-24)35(36,37)38)39-32(43)7-3-6-18-40-16-4-2-5-17-40/h9-10,12,14,19-20,26-27,30-31,33,41-42H,2-8,11,13,15-18,21H2,1H3,(H,39,43)/t26-,27-,30-,31-,33+,34-/m0/s1
InChIKeyIVENYYZCHHRZLV-ZUGCSKLHSA-N
XLogP7.28
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide?
The IUPAC name of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide (CID 134362951) is N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide.
What is the SMILES notation for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide?
The canonical SMILES for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide is C[C@]12C[C@H](Oc3ccc(NC(=O)CCCCN4CCCCC4)c(C(F)(F)F)c3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide?
The InChIKey is IVENYYZCHHRZLV-ZUGCSKLHSA-N. The full InChI is InChI=1S/C35H45F3N2O4/c1-34-21-30(33-25-12-9-23(41)19-22(25)8-11-26(33)27(34)13-15-31(34)42)44-24-10-14-29(28(20-24)35(36,37)38)39-32(43)7-3-6-18-40-16-4-2-5-17-40/h9-10,12,14,19-20,26-27,30-31,33,41-42H,2-8,11,13,15-18,21H2,1H3,(H,39,43)/t26-,27-,30-,31-,33+,34-/m0/s1.
What are the key properties of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide?
N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide has a molecular weight of 614.75 g/mol, XLogP of 7.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide is sourced from PubChem (CID 134362951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).