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

C34H34F3N5O3 — CID 141254515

IUPAC4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CC3CC2CN3C(=O)c2cc3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3[nH]2)cc1
InChIInChI=1S/C34H34F3N5O3/c35-34(36,37)24-6-8-25(9-7-24)40-13-11-28(12-14-40)45-29-10-5-23-15-31(39-30(23)17-29)33(44)42-20-26-16-27(42)19-41(26)18-21-1-3-22(4-2-21)32(38)43/h1-10,15,17,26-28,39H,11-14,16,18-20H2,(H2,38,43)
InChIKeyAEVKWBVFUFOHPB-UHFFFAOYSA-N
MW617.67 g/mol
LogP5.43
Rot. Bonds7

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

4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide (PubChem CID 141254515) has the molecular formula C34H34F3N5O3 and a molecular weight of 617.67 g/mol. Its IUPAC name is 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide
PubChem CID141254515
Molecular FormulaC34H34F3N5O3
Molecular Weight617.67 g/mol
Exact Mass617.26
IUPAC Name4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CC3CC2CN3C(=O)c2cc3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3[nH]2)cc1
InChIInChI=1S/C34H34F3N5O3/c35-34(36,37)24-6-8-25(9-7-24)40-13-11-28(12-14-40)45-29-10-5-23-15-31(39-30(23)17-29)33(44)42-20-26-16-27(42)19-41(26)18-21-1-3-22(4-2-21)32(38)43/h1-10,15,17,26-28,39H,11-14,16,18-20H2,(H2,38,43)
InChIKeyAEVKWBVFUFOHPB-UHFFFAOYSA-N
XLogP5.43
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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
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
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
(6-hydroxy-1H-indole-2-yl)-(4-phenoxypiperidine)-methanone
CID 9945694
(3,3-difluoropiperidin-1-yl)(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)methanone
CID 11495137

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide?
The IUPAC name of 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide (CID 141254515) is 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide is NC(=O)c1ccc(CN2CC3CC2CN3C(=O)c2cc3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3[nH]2)cc1.
What is the InChIKey of 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide?
The InChIKey is AEVKWBVFUFOHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O3/c35-34(36,37)24-6-8-25(9-7-24)40-13-11-28(12-14-40)45-29-10-5-23-15-31(39-30(23)17-29)33(44)42-20-26-16-27(42)19-41(26)18-21-1-3-22(4-2-21)32(38)43/h1-10,15,17,26-28,39H,11-14,16,18-20H2,(H2,38,43).
What are the key properties of 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide?
4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide has a molecular weight of 617.67 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide is sourced from PubChem (CID 141254515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).