1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid

C31H33Cl2F3N4O5 — CID 87979194

IUPAC1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(Cl)nc(Cl)c4)C[C@@H]2N(Cc2ccccc2)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32Cl2N4O3.C2HF3O2/c1-37-23-9-8-20(14-24(23)38-2)29-11-10-21(32-28(36)33-22-16-26(30)34-27(31)17-22)15-25(29)35(13-12-29)18-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,14,16-17,21,25H,10-13,15,18H2,1-2H3,(H2,32,33,34,36);(H,6,7)/t21-,25+,29+;/m1./s1
InChIKeyCVUYUKKPQROZCT-VETIDAJRSA-N
MW669.53 g/mol
LogP6.93
Rot. Bonds7

About 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid

1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 87979194) has the molecular formula C31H33Cl2F3N4O5 and a molecular weight of 669.53 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid
PubChem CID87979194
Molecular FormulaC31H33Cl2F3N4O5
Molecular Weight669.53 g/mol
Exact Mass668.18
IUPAC Name1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(Cl)nc(Cl)c4)C[C@@H]2N(Cc2ccccc2)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32Cl2N4O3.C2HF3O2/c1-37-23-9-8-20(14-24(23)38-2)29-11-10-21(32-28(36)33-22-16-26(30)34-27(31)17-22)15-25(29)35(13-12-29)18-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,14,16-17,21,25H,10-13,15,18H2,1-2H3,(H2,32,33,34,36);(H,6,7)/t21-,25+,29+;/m1./s1
InChIKeyCVUYUKKPQROZCT-VETIDAJRSA-N
XLogP6.93
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.53
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid (CID 87979194) is 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cc(Cl)nc(Cl)c4)C[C@@H]2N(Cc2ccccc2)CC3)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is CVUYUKKPQROZCT-VETIDAJRSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3.C2HF3O2/c1-37-23-9-8-20(14-24(23)38-2)29-11-10-21(32-28(36)33-22-16-26(30)34-27(31)17-22)15-25(29)35(13-12-29)18-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,14,16-17,21,25H,10-13,15,18H2,1-2H3,(H2,32,33,34,36);(H,6,7)/t21-,25+,29+;/m1./s1.
What are the key properties of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid?
1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 669.53 g/mol, XLogP of 6.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87979194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).