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]-4-piperidin-1-ylbutanamide

C34H43F3N2O4 — CID 121371633

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]-4-piperidin-1-ylbutanamide
SMILESC[C@]12C[C@H](Oc3ccc(NC(=O)CCCN4CCCCC4)c(C(F)(F)F)c3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H43F3N2O4/c1-33-20-29(32-24-11-8-22(40)18-21(24)7-10-25(32)26(33)12-14-30(33)41)43-23-9-13-28(27(19-23)34(35,36)37)38-31(42)6-5-17-39-15-3-2-4-16-39/h8-9,11,13,18-19,25-26,29-30,32,40-41H,2-7,10,12,14-17,20H2,1H3,(H,38,42)/t25-,26-,29-,30-,32+,33-/m0/s1
InChIKeyKZLSEWBLDALCKW-DGECWXHOSA-N
MW600.72 g/mol
LogP6.89
Rot. Bonds7

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]-4-piperidin-1-ylbutanamide

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]-4-piperidin-1-ylbutanamide (PubChem CID 121371633) has the molecular formula C34H43F3N2O4 and a molecular weight of 600.72 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]-4-piperidin-1-ylbutanamide.

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]-4-piperidin-1-ylbutanamide
PubChem CID121371633
Molecular FormulaC34H43F3N2O4
Molecular Weight600.72 g/mol
Exact Mass600.32
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]-4-piperidin-1-ylbutanamide
SMILESC[C@]12C[C@H](Oc3ccc(NC(=O)CCCN4CCCCC4)c(C(F)(F)F)c3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H43F3N2O4/c1-33-20-29(32-24-11-8-22(40)18-21(24)7-10-25(32)26(33)12-14-30(33)41)43-23-9-13-28(27(19-23)34(35,36)37)38-31(42)6-5-17-39-15-3-2-4-16-39/h8-9,11,13,18-19,25-26,29-30,32,40-41H,2-7,10,12,14-17,20H2,1H3,(H,38,42)/t25-,26-,29-,30-,32+,33-/m0/s1
InChIKeyKZLSEWBLDALCKW-DGECWXHOSA-N
XLogP6.89
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-4-piperidin-1-ylbutanamide 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]-4-piperidin-1-ylbutanamide?
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]-4-piperidin-1-ylbutanamide (CID 121371633) 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]-4-piperidin-1-ylbutanamide.
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]-4-piperidin-1-ylbutanamide?
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]-4-piperidin-1-ylbutanamide is C[C@]12C[C@H](Oc3ccc(NC(=O)CCCN4CCCCC4)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]-4-piperidin-1-ylbutanamide?
The InChIKey is KZLSEWBLDALCKW-DGECWXHOSA-N. The full InChI is InChI=1S/C34H43F3N2O4/c1-33-20-29(32-24-11-8-22(40)18-21(24)7-10-25(32)26(33)12-14-30(33)41)43-23-9-13-28(27(19-23)34(35,36)37)38-31(42)6-5-17-39-15-3-2-4-16-39/h8-9,11,13,18-19,25-26,29-30,32,40-41H,2-7,10,12,14-17,20H2,1H3,(H,38,42)/t25-,26-,29-,30-,32+,33-/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]-4-piperidin-1-ylbutanamide?
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]-4-piperidin-1-ylbutanamide has a molecular weight of 600.72 g/mol, XLogP of 6.89, 7 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]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 121371633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).