N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C31H33F3N2O3 — CID 159586677

IUPACN-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESCN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(ccc(O)c4O)[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C31H33F3N2O3/c1-35(28(38)13-6-19-4-7-21(8-5-19)31(32,33)34)22-9-10-25-26-16-23-24(11-12-27(37)29(23)39)30(25,17-22)14-15-36(26)18-20-2-3-20/h4-5,7-8,11-12,20,22,25-26,37,39H,2-3,9-10,14-18H2,1H3/t22-,25+,26-,30-/m1/s1
InChIKeyMJRZSSSGVSEHNS-FZGFIBJQSA-N
MW538.61 g/mol
LogP5.07
Rot. Bonds3

About N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 159586677) has the molecular formula C31H33F3N2O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID159586677
Molecular FormulaC31H33F3N2O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC NameN-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESCN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(ccc(O)c4O)[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C31H33F3N2O3/c1-35(28(38)13-6-19-4-7-21(8-5-19)31(32,33)34)22-9-10-25-26-16-23-24(11-12-27(37)29(23)39)30(25,17-22)14-15-36(26)18-20-2-3-20/h4-5,7-8,11-12,20,22,25-26,37,39H,2-3,9-10,14-18H2,1H3/t22-,25+,26-,30-/m1/s1
InChIKeyMJRZSSSGVSEHNS-FZGFIBJQSA-N
XLogP5.07
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide with MolForge

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Related Compounds

[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70339347
N-[(1S,5R)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-14-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 91526412
N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57050669
N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57217707
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884248
N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 22884749
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-ynamide
CID 22884517
N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 159389903
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57117637
N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70218409
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662093
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[4-(fluoromethyl)phenyl]-N-methylprop-2-ynamide
CID 90391863

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 159586677) is N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(ccc(O)c4O)[C@@]2(CCN3CC2CC2)C1.
What is the InChIKey of N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is MJRZSSSGVSEHNS-FZGFIBJQSA-N. The full InChI is InChI=1S/C31H33F3N2O3/c1-35(28(38)13-6-19-4-7-21(8-5-19)31(32,33)34)22-9-10-25-26-16-23-24(11-12-27(37)29(23)39)30(25,17-22)14-15-36(26)18-20-2-3-20/h4-5,7-8,11-12,20,22,25-26,37,39H,2-3,9-10,14-18H2,1H3/t22-,25+,26-,30-/m1/s1.
What are the key properties of N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 538.61 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,9R,10R,13R)-17-(cyclopropylmethyl)-5,6-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 159586677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).