(1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C29H33F3N2O4 — CID 175703921

IUPAC(1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(NC(=O)[C@@H]2CC2c2ccc(O)cc2)ccc13.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N2O2.C2HF3O2/c1-29-13-12-27-11-3-2-4-24(27)25(29)15-18-14-19(7-10-23(18)27)28-26(31)22-16-21(22)17-5-8-20(30)9-6-17;3-2(4,5)1(6)7/h5-10,14,21-22,24-25,30H,2-4,11-13,15-16H2,1H3,(H,28,31);(H,6,7)/t21?,22-,24+,25-,27+;/m1./s1
InChIKeyCOUWODAHJOWPHH-SUKULSEMSA-N
MW530.59 g/mol
LogP5.46
Rot. Bonds3

About (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

(1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175703921) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175703921
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name(1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(NC(=O)[C@@H]2CC2c2ccc(O)cc2)ccc13.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N2O2.C2HF3O2/c1-29-13-12-27-11-3-2-4-24(27)25(29)15-18-14-19(7-10-23(18)27)28-26(31)22-16-21(22)17-5-8-20(30)9-6-17;3-2(4,5)1(6)7/h5-10,14,21-22,24-25,30H,2-4,11-13,15-16H2,1H3,(H,28,31);(H,6,7)/t21?,22-,24+,25-,27+;/m1./s1
InChIKeyCOUWODAHJOWPHH-SUKULSEMSA-N
XLogP5.46
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 175703921) is (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(NC(=O)[C@@H]2CC2c2ccc(O)cc2)ccc13.O=C(O)C(F)(F)F.
What is the InChIKey of (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is COUWODAHJOWPHH-SUKULSEMSA-N. The full InChI is InChI=1S/C27H32N2O2.C2HF3O2/c1-29-13-12-27-11-3-2-4-24(27)25(29)15-18-14-19(7-10-23(18)27)28-26(31)22-16-21(22)17-5-8-20(30)9-6-17;3-2(4,5)1(6)7/h5-10,14,21-22,24-25,30H,2-4,11-13,15-16H2,1H3,(H,28,31);(H,6,7)/t21?,22-,24+,25-,27+;/m1./s1.
What are the key properties of (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
(1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.59 g/mol, XLogP of 5.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175703921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).