N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H36F6N4O7 — CID 11181181

IUPACN-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)N4CCNCC4)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O3.2C2HF3O2/c1-25-11-8-22(16-4-5-18(28-2)19(14-16)29-3)7-6-17(15-20(22)25)24-21(27)26-12-9-23-10-13-26;2*3-2(4,5)1(6)7/h4-5,14,17,20,23H,6-13,15H2,1-3H3,(H,24,27);2*(H,6,7)/t17-,20+,22+;;/m1../s1
InChIKeyHXLRLXXNBUJUON-PFNBTUFDSA-N
MW630.58 g/mol
LogP3.08
Rot. Bonds4

About N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 11181181) has the molecular formula C26H36F6N4O7 and a molecular weight of 630.58 g/mol. Its IUPAC name is N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID11181181
Molecular FormulaC26H36F6N4O7
Molecular Weight630.58 g/mol
Exact Mass630.25
IUPAC NameN-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)N4CCNCC4)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O3.2C2HF3O2/c1-25-11-8-22(16-4-5-18(28-2)19(14-16)29-3)7-6-17(15-20(22)25)24-21(27)26-12-9-23-10-13-26;2*3-2(4,5)1(6)7/h4-5,14,17,20,23H,6-13,15H2,1-3H3,(H,24,27);2*(H,6,7)/t17-,20+,22+;;/m1../s1
InChIKeyHXLRLXXNBUJUON-PFNBTUFDSA-N
XLogP3.08
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.58
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 11181181) is N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc([C@@]23CC[C@@H](NC(=O)N4CCNCC4)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HXLRLXXNBUJUON-PFNBTUFDSA-N. The full InChI is InChI=1S/C22H34N4O3.2C2HF3O2/c1-25-11-8-22(16-4-5-18(28-2)19(14-16)29-3)7-6-17(15-20(22)25)24-21(27)26-12-9-23-10-13-26;2*3-2(4,5)1(6)7/h4-5,14,17,20,23H,6-13,15H2,1-3H3,(H,24,27);2*(H,6,7)/t17-,20+,22+;;/m1../s1.
What are the key properties of N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 630.58 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11181181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).