(4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C33H30F4N4O3 — CID 141254517

IUPAC(4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CC2CC1CN2C(=O)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2[nH]1
InChIInChI=1S/C33H30F4N4O3/c34-23-6-1-20(2-7-23)31(42)40-18-26-16-25(40)19-41(26)32(43)30-15-21-3-10-28(17-29(21)38-30)44-27-11-13-39(14-12-27)24-8-4-22(5-9-24)33(35,36)37/h1-10,15,17,25-27,38H,11-14,16,18-19H2
InChIKeyXRISBOLSYKJODO-UHFFFAOYSA-N
MW606.62 g/mol
LogP6.11
Rot. Bonds5

About (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 141254517) has the molecular formula C33H30F4N4O3 and a molecular weight of 606.62 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID141254517
Molecular FormulaC33H30F4N4O3
Molecular Weight606.62 g/mol
Exact Mass606.23
IUPAC Name(4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CC2CC1CN2C(=O)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2[nH]1
InChIInChI=1S/C33H30F4N4O3/c34-23-6-1-20(2-7-23)31(42)40-18-26-16-25(40)19-41(26)32(43)30-15-21-3-10-28(17-29(21)38-30)44-27-11-13-39(14-12-27)24-8-4-22(5-9-24)33(35,36)37/h1-10,15,17,25-27,38H,11-14,16,18-19H2
InChIKeyXRISBOLSYKJODO-UHFFFAOYSA-N
XLogP6.11
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
(6-methoxy-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4905344
5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
CID 138105970
1-(2-fluoroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
CID 162659111
1-(2,2-difluoroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
CID 162661678
1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
CID 162668715
(4-ethylpiperazin-1-yl)(6-methoxy-1H-indol-2-yl)methanone
CID 4905025
N-benzyl-6-methoxy-N-methyl-1H-indole-2-carboxamide
CID 4905426
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 4909393
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methoxy-1H-indole-2-carboxamide
CID 4974951
Piperazine, 4-benzoyl-1-[2-(6-methoxy-1H-indol-2-yl)-1,2-dioxoethyl]-2-methyl-
CID 6481398
(6-Hydroxy-1H-indol-2-yl)-(4-phenoxymethyl-piperidin-1-yl)-methanone
CID 9903013

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 141254517) is (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1ccc(F)cc1)N1CC2CC1CN2C(=O)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2[nH]1.
What is the InChIKey of (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is XRISBOLSYKJODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N4O3/c34-23-6-1-20(2-7-23)31(42)40-18-26-16-25(40)19-41(26)32(43)30-15-21-3-10-28(17-29(21)38-30)44-27-11-13-39(14-12-27)24-8-4-22(5-9-24)33(35,36)37/h1-10,15,17,25-27,38H,11-14,16,18-19H2.
What are the key properties of (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 606.62 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 141254517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).