1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea

C29H35F4N3O4 — CID 87979159

IUPAC1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4F)C[C@@H]2N(C2CCOCC2)CC3)cc1OC
InChIInChI=1S/C29H35F4N3O4/c1-38-23-7-6-18(16-24(23)39-2)28-11-8-19(17-25(28)36(13-12-28)20-9-14-40-15-10-20)34-27(37)35-22-5-3-4-21(26(22)30)29(31,32)33/h3-7,16,19-20,25H,8-15,17H2,1-2H3,(H2,34,35,37)/t19-,25+,28+/m1/s1
InChIKeyCMUGQKIZUKVIKS-ATVOGRQSSA-N
MW565.61 g/mol
LogP5.73
Rot. Bonds6

About 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 87979159) has the molecular formula C29H35F4N3O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID87979159
Molecular FormulaC29H35F4N3O4
Molecular Weight565.61 g/mol
Exact Mass565.26
IUPAC Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4F)C[C@@H]2N(C2CCOCC2)CC3)cc1OC
InChIInChI=1S/C29H35F4N3O4/c1-38-23-7-6-18(16-24(23)39-2)28-11-8-19(17-25(28)36(13-12-28)20-9-14-40-15-10-20)34-27(37)35-22-5-3-4-21(26(22)30)29(31,32)33/h3-7,16,19-20,25H,8-15,17H2,1-2H3,(H2,34,35,37)/t19-,25+,28+/m1/s1
InChIKeyCMUGQKIZUKVIKS-ATVOGRQSSA-N
XLogP5.73
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (CID 87979159) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4F)C[C@@H]2N(C2CCOCC2)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CMUGQKIZUKVIKS-ATVOGRQSSA-N. The full InChI is InChI=1S/C29H35F4N3O4/c1-38-23-7-6-18(16-24(23)39-2)28-11-8-19(17-25(28)36(13-12-28)20-9-14-40-15-10-20)34-27(37)35-22-5-3-4-21(26(22)30)29(31,32)33/h3-7,16,19-20,25H,8-15,17H2,1-2H3,(H2,34,35,37)/t19-,25+,28+/m1/s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 565.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87979159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).