(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide

C32H32F4N4O3 — CID 148562150

IUPAC(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C32H32F4N4O3/c1-19-12-22(10-11-37-19)30-24-14-21(7-8-23(24)15-38-30)28(41)13-20-6-9-27(31(42)39-18-32(34,35)36)40(16-20)17-25-26(33)4-3-5-29(25)43-2/h3-5,7-8,10-12,14,20,27H,6,9,13,15-18H2,1-2H3,(H,39,42)/t20-,27-/m0/s1
InChIKeyMVEYWSAZLLARHP-DCFHFQCYSA-N
MW596.63 g/mol
LogP5.42
Rot. Bonds9

About (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide

(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide (PubChem CID 148562150) has the molecular formula C32H32F4N4O3 and a molecular weight of 596.63 g/mol. Its IUPAC name is (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
PubChem CID148562150
Molecular FormulaC32H32F4N4O3
Molecular Weight596.63 g/mol
Exact Mass596.24
IUPAC Name(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C32H32F4N4O3/c1-19-12-22(10-11-37-19)30-24-14-21(7-8-23(24)15-38-30)28(41)13-20-6-9-27(31(42)39-18-32(34,35)36)40(16-20)17-25-26(33)4-3-5-29(25)43-2/h3-5,7-8,10-12,14,20,27H,6,9,13,15-18H2,1-2H3,(H,39,42)/t20-,27-/m0/s1
InChIKeyMVEYWSAZLLARHP-DCFHFQCYSA-N
XLogP5.42
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide with MolForge

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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427818
Hydroxyethylamine-based inhibitor 16d
CID 6539270
4-(6-(18F)fluoro-3-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105555
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-N-[2-[(2-methoxyphenyl)methylamino]ethyl]piperazine-1-carboxamide
CID 9874480
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44476261
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543781
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544347
3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)pyridin-2-yl]methyl]-1H-isoindole-1-carboxamide
CID 44544950
2-(2,2-difluoro-2-pyridin-2-ylethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545053
3-oxo-2-(3-pyridin-2-ylpropyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545055

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide (CID 148562150) is (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide is COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The InChIKey is MVEYWSAZLLARHP-DCFHFQCYSA-N. The full InChI is InChI=1S/C32H32F4N4O3/c1-19-12-22(10-11-37-19)30-24-14-21(7-8-23(24)15-38-30)28(41)13-20-6-9-27(31(42)39-18-32(34,35)36)40(16-20)17-25-26(33)4-3-5-29(25)43-2/h3-5,7-8,10-12,14,20,27H,6,9,13,15-18H2,1-2H3,(H,39,42)/t20-,27-/m0/s1.
What are the key properties of (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide has a molecular weight of 596.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide is sourced from PubChem (CID 148562150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).