1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C29H34ClF6N3O5 — CID 87979240

IUPAC1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)CC2N(C(C)C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClF3N3O3.C2HF3O2/c1-16(2)34-12-11-26(17-5-8-22(36-3)23(13-17)37-4)10-9-19(15-24(26)34)33-25(35)32-18-6-7-20(21(28)14-18)27(29,30)31;3-2(4,5)1(6)7/h5-8,13-14,16,19,24H,9-12,15H2,1-4H3,(H2,32,33,35);(H,6,7)
InChIKeyJPXWZQHMMNQAGQ-UHFFFAOYSA-N
MW654.05 g/mol
LogP7.10
Rot. Bonds6

About 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 87979240) has the molecular formula C29H34ClF6N3O5 and a molecular weight of 654.05 g/mol. Its IUPAC name is 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID87979240
Molecular FormulaC29H34ClF6N3O5
Molecular Weight654.05 g/mol
Exact Mass653.21
IUPAC Name1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)CC2N(C(C)C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClF3N3O3.C2HF3O2/c1-16(2)34-12-11-26(17-5-8-22(36-3)23(13-17)37-4)10-9-19(15-24(26)34)33-25(35)32-18-6-7-20(21(28)14-18)27(29,30)31;3-2(4,5)1(6)7/h5-8,13-14,16,19,24H,9-12,15H2,1-4H3,(H2,32,33,35);(H,6,7)
InChIKeyJPXWZQHMMNQAGQ-UHFFFAOYSA-N
XLogP7.10
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.05
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 87979240) is 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1ccc(C23CCC(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)CC2N(C(C)C)CC3)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is JPXWZQHMMNQAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N3O3.C2HF3O2/c1-16(2)34-12-11-26(17-5-8-22(36-3)23(13-17)37-4)10-9-19(15-24(26)34)33-25(35)32-18-6-7-20(21(28)14-18)27(29,30)31;3-2(4,5)1(6)7/h5-8,13-14,16,19,24H,9-12,15H2,1-4H3,(H2,32,33,35);(H,6,7).
What are the key properties of 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 654.05 g/mol, XLogP of 7.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87979240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).