CID 144858583

C29H29F3N3O2 — CID 144858583

IUPAC—
SMILESO=C(C1=C[CH]1)C1=CCC2(CC1)C(=O)N(Cc1nc3c(n1CC(F)(F)CCF)CCCC3)c1ccccc12
InChIInChI=1S/C29H29F3N3O2/c30-16-15-29(31,32)18-35-24-8-4-2-6-22(24)33-25(35)17-34-23-7-3-1-5-21(23)28(27(34)37)13-11-20(12-14-28)26(36)19-9-10-19/h1,3,5,7,9-11H,2,4,6,8,12-18H2
InChIKeyQFSKYFJKRUMWOP-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.37
Rot. Bonds8

About CID 144858583

CID 144858583 (PubChem CID 144858583) has the molecular formula C29H29F3N3O2 and a molecular weight of 508.56 g/mol.

Molecular Properties

Compound NameCID 144858583
PubChem CID144858583
Molecular FormulaC29H29F3N3O2
Molecular Weight508.56 g/mol
Exact Mass508.22
IUPAC Name—
SMILESO=C(C1=C[CH]1)C1=CCC2(CC1)C(=O)N(Cc1nc3c(n1CC(F)(F)CCF)CCCC3)c1ccccc12
InChIInChI=1S/C29H29F3N3O2/c30-16-15-29(31,32)18-35-24-8-4-2-6-22(24)33-25(35)17-34-23-7-3-1-5-21(23)28(27(34)37)13-11-20(12-14-28)26(36)19-9-10-19/h1,3,5,7,9-11H,2,4,6,8,12-18H2
InChIKeyQFSKYFJKRUMWOP-UHFFFAOYSA-N
XLogP5.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate
CID 139500384
ethyl 1'-[[1-(4-fluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 122664569
1'-[[1-(3-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
CID 139484390
1-methylsulfonyl-1'-[[3-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[d]imidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
CID 122610655
bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 159532054
propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate
CID 122610666
1-butanoyl-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 139499967
1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 158542013
5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
CID 139499970
1'-(3,3,3-trifluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 157033735
1-[(3,4-dichlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2-one;hydrochloride
CID 155972674
1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
CID 147971308

Frequently Asked Questions

What is the IUPAC name of CID 144858583?
The IUPAC name of CID 144858583 (CID 144858583) is not available.
What is the SMILES notation for CID 144858583?
The canonical SMILES for CID 144858583 is O=C(C1=C[CH]1)C1=CCC2(CC1)C(=O)N(Cc1nc3c(n1CC(F)(F)CCF)CCCC3)c1ccccc12.
What is the InChIKey of CID 144858583?
The InChIKey is QFSKYFJKRUMWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N3O2/c30-16-15-29(31,32)18-35-24-8-4-2-6-22(24)33-25(35)17-34-23-7-3-1-5-21(23)28(27(34)37)13-11-20(12-14-28)26(36)19-9-10-19/h1,3,5,7,9-11H,2,4,6,8,12-18H2.
What are the key properties of CID 144858583?
CID 144858583 has a molecular weight of 508.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144858583 is sourced from PubChem (CID 144858583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).